2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine

C12H14N6O4 — CID 140997732

IUPAC2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine
SMILESNC1=CC([N+](=O)[O-])C(N)(c2c(N)ccc(N)c2[N+](=O)[O-])C=C1
InChIInChI=1S/C12H14N6O4/c13-6-3-4-12(16,9(5-6)17(19)20)10-7(14)1-2-8(15)11(10)18(21)22/h1-5,9H,13-16H2
InChIKeyPIFKPCPNIUQARH-UHFFFAOYSA-N
MW306.28 g/mol
LogP-0.03
Rot. Bonds3

About 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine

2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine (PubChem CID 140997732) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine
PubChem CID140997732
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine
SMILESNC1=CC([N+](=O)[O-])C(N)(c2c(N)ccc(N)c2[N+](=O)[O-])C=C1
InChIInChI=1S/C12H14N6O4/c13-6-3-4-12(16,9(5-6)17(19)20)10-7(14)1-2-8(15)11(10)18(21)22/h1-5,9H,13-16H2
InChIKeyPIFKPCPNIUQARH-UHFFFAOYSA-N
XLogP-0.03
TPSA190.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine?
The IUPAC name of 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine (CID 140997732) is 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine.
What is the SMILES notation for 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine?
The canonical SMILES for 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine is NC1=CC([N+](=O)[O-])C(N)(c2c(N)ccc(N)c2[N+](=O)[O-])C=C1.
What is the InChIKey of 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine?
The InChIKey is PIFKPCPNIUQARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4/c13-6-3-4-12(16,9(5-6)17(19)20)10-7(14)1-2-8(15)11(10)18(21)22/h1-5,9H,13-16H2.
What are the key properties of 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine?
2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine has a molecular weight of 306.28 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diamino-6-nitrocyclohexa-2,4-dien-1-yl)-3-nitrobenzene-1,4-diamine is sourced from PubChem (CID 140997732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).