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2,4-Dinitro-2'-methoxydiphenylamine

CAT: 0127-OR1003095-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1003095-01Size:250 mg
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CAS Number
14038-08-5
MDL Number
MFCD00024384
Purity
95%
Smiles
COc1ccccc1Nc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-]

Chemical Information

N-(6-Methoxy-4,6-dinitrocyclohexa-2,4-dien-1-yl)aniline
CAS Number14038-08-5
PubChem CID53411030
IUPAC Name6-methoxy-4,6-dinitro-N-phenylcyclohexa-2,4-dien-1-amine
Molecular FormulaC13H13N3O5
Molecular Weight291.26
XLogP2.8
Topological Polar Surface Area113
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity473
SMILES
COC1(C=C(C=CC1NC2=CC=CC=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H13N3O5/c1-21-13(16(19)20)9-11(15(17)18)7-8-12(13)14-10-5-3-2-4-6-10/h2-9,12,14H,1H3
InChIKey
PFPFPZGWEHACHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(6-Methoxy-4,6-dinitrocyclohexa-2,4-dien-1-yl)aniline
CAS: 14038-08-5
CID: 53411030
Formula: C13H13N3O5
MW: 291.26
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight291.26
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass291.08552052
Monoisotopic Mass291.08552052
Topological Polar Surface Area113 Ų
Heavy Atom Count21
Formal Charge0
Complexity473
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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