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2-Benzoylpyrrole

CAT: 0572-TRC-B122800-2GSize: 2 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B122800-2GSize:2 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7697-46-3
Hazard Statement
Causes skin irritation.
Smiles
O=C(c1ccccc1)c2ccc[nH]2
Molecular Formula
C11 H9 N O
Molecular Weight
171.2
InChI
InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
Additionnal Information
IUPAC name: phenyl(1H-pyrrol-2-yl)methanone
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Phenyl(1H-pyrrol-2-YL)methanone
CAS Number7697-46-3
PubChem CID24370
IUPAC Namephenyl(1H-pyrrol-2-yl)methanone
Molecular FormulaC11H9NO
Molecular Weight171.19
XLogP2.6
Topological Polar Surface Area32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity185
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CN2
InChI
InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
InChIKey
NFGGQMYSOLVBLF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phenyl(1H-pyrrol-2-YL)methanone
CAS: 7697-46-3
CID: 24370
Formula: C11H9NO
MW: 171.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight171.19
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass171.068413911
Monoisotopic Mass171.068413911
Topological Polar Surface Area32.9 Ų
Heavy Atom Count13
Formal Charge0
Complexity185
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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