3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine

C12H14N4O2 — CID 118874874

IUPAC3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2=CCC(N)([N+](=O)[O-])C=C2)c1
InChIInChI=1S/C12H14N4O2/c13-9-2-1-3-11(8-9)15-10-4-6-12(14,7-5-10)16(17)18/h1-6,8,15H,7,13-14H2
InChIKeyQREYAXLYFUXLGA-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.46
Rot. Bonds3

About 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine

3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine (PubChem CID 118874874) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine
PubChem CID118874874
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine
SMILESNc1cccc(NC2=CCC(N)([N+](=O)[O-])C=C2)c1
InChIInChI=1S/C12H14N4O2/c13-9-2-1-3-11(8-9)15-10-4-6-12(14,7-5-10)16(17)18/h1-6,8,15H,7,13-14H2
InChIKeyQREYAXLYFUXLGA-UHFFFAOYSA-N
XLogP1.46
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine (CID 118874874) is 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine is Nc1cccc(NC2=CCC(N)([N+](=O)[O-])C=C2)c1.
What is the InChIKey of 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine?
The InChIKey is QREYAXLYFUXLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-9-2-1-3-11(8-9)15-10-4-6-12(14,7-5-10)16(17)18/h1-6,8,15H,7,13-14H2.
What are the key properties of 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine?
3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine has a molecular weight of 246.27 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-amino-4-nitrocyclohexa-1,5-dien-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 118874874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).