5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine

C12H13N3O2 — CID 68875287

IUPAC5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine
SMILESNC1=CC=C(Nc2ccccc2)C([N+](=O)[O-])C1
InChIInChI=1S/C12H13N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-7,12,14H,8,13H2
InChIKeyVBXAKBUYQYWHLK-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.87
Rot. Bonds3

About 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine

5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine (PubChem CID 68875287) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine
PubChem CID68875287
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine
SMILESNC1=CC=C(Nc2ccccc2)C([N+](=O)[O-])C1
InChIInChI=1S/C12H13N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-7,12,14H,8,13H2
InChIKeyVBXAKBUYQYWHLK-UHFFFAOYSA-N
XLogP1.87
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
hydrazine;N-phenylaniline
CID 159755629
4-nitro-1,1-dioxo-N-phenyl-2,5-dihydrothiophen-3-amine
CID 794428
λ2-plumbane;N-phenylnitramide
CID 174797622
3-nitro-2-N,6-N-diphenylpyridine-2,6-diamine
CID 2783708
azane;N-phenylaniline
CID 67074378
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
dibismuth;N-phenylaniline;trisulfate
CID 174856272
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
4-anilino-3-nitrobenzoic acid
CID 3824366
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
4,5-dichloro-2-nitro-N-phenylaniline
CID 12930158

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine (CID 68875287) is 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine is NC1=CC=C(Nc2ccccc2)C([N+](=O)[O-])C1.
What is the InChIKey of 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine?
The InChIKey is VBXAKBUYQYWHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-7,12,14H,8,13H2.
What are the key properties of 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine?
5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine has a molecular weight of 231.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-phenylcyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 68875287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).