3-chloro-6-nitrocyclohexa-1,3-dien-1-amine

C6H7ClN2O2 — CID 153064228

IUPAC3-chloro-6-nitrocyclohexa-1,3-dien-1-amine
SMILESNC1=CC(Cl)=CCC1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1,3,6H,2,8H2
InChIKeyVKAYRKNPGLNFJB-UHFFFAOYSA-N
MW174.59 g/mol
LogP1.00
Rot. Bonds1

About 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine

3-chloro-6-nitrocyclohexa-1,3-dien-1-amine (PubChem CID 153064228) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-chloro-6-nitrocyclohexa-1,3-dien-1-amine
PubChem CID153064228
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name3-chloro-6-nitrocyclohexa-1,3-dien-1-amine
SMILESNC1=CC(Cl)=CCC1[N+](=O)[O-]
InChIInChI=1S/C6H7ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1,3,6H,2,8H2
InChIKeyVKAYRKNPGLNFJB-UHFFFAOYSA-N
XLogP1.00
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 51.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine (CID 153064228) is 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine is NC1=CC(Cl)=CCC1[N+](=O)[O-].
What is the InChIKey of 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine?
The InChIKey is VKAYRKNPGLNFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1,3,6H,2,8H2.
What are the key properties of 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine?
3-chloro-6-nitrocyclohexa-1,3-dien-1-amine has a molecular weight of 174.59 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-nitrocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 153064228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).