6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine

C7H7ClN2O2 — CID 142185439

IUPAC6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine
SMILESNC1=C([N+](=O)[O-])CC=CC(Cl)=C1
InChIInChI=1S/C7H7ClN2O2/c8-5-2-1-3-7(10(11)12)6(9)4-5/h1-2,4H,3,9H2
InChIKeyAWMFDNFGDLZDKS-UHFFFAOYSA-N
MW186.60 g/mol
LogP1.52
Rot. Bonds1

About 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine

6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine (PubChem CID 142185439) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine
PubChem CID142185439
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine
SMILESNC1=C([N+](=O)[O-])CC=CC(Cl)=C1
InChIInChI=1S/C7H7ClN2O2/c8-5-2-1-3-7(10(11)12)6(9)4-5/h1-2,4H,3,9H2
InChIKeyAWMFDNFGDLZDKS-UHFFFAOYSA-N
XLogP1.52
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
CID 143291046
7-methyl-6-nitrocyclohepta-1,3,6-trien-1-amine
CID 143804290
3-chloro-6-nitrocyclohexa-1,3-dien-1-amine
CID 153064228
2,4-dinitro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 88738014
5-amino-3-chloro-4-nitrothiophene-2-carbaldehyde
CID 89283322
5-nitro-7H-cyclohepta[b]pyrazin-6-amine
CID 134312134
5-chloro-4-fluoro-3-nitropyridin-2-amine
CID 135394983
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
5-chloro-1-(2,6-dinitrophenyl)-2H-pyridine
CID 54423093
2-nitro-3-sulfanylcyclohexa-2,5-dien-1-one
CID 87433552
6-nitro-1H-inden-5-ol
CID 141252155
4-(3-ethyl-4-nitrocyclohepta-1,3,6-trien-1-yl)morpholine
CID 142123483

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine (CID 142185439) is 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine is NC1=C([N+](=O)[O-])CC=CC(Cl)=C1.
What is the InChIKey of 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine?
The InChIKey is AWMFDNFGDLZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/c8-5-2-1-3-7(10(11)12)6(9)4-5/h1-2,4H,3,9H2.
What are the key properties of 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine?
6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine has a molecular weight of 186.60 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-nitrocyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142185439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).