(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide

C7H9ClN2O3 — CID 126690159

IUPAC(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide
SMILESNC(=O)[C@@H]1CC=C(Cl)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c8-4-1-2-5(7(9)11)6(3-4)10(12)13/h1,5-6H,2-3H2,(H2,9,11)/t5-,6+/m1/s1
InChIKeyUWZZSRUBQQMOON-RITPCOANSA-N
MW204.61 g/mol
LogP0.65
Rot. Bonds2

About (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide

(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide (PubChem CID 126690159) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide
PubChem CID126690159
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Name(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide
SMILESNC(=O)[C@@H]1CC=C(Cl)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c8-4-1-2-5(7(9)11)6(3-4)10(12)13/h1,5-6H,2-3H2,(H2,9,11)/t5-,6+/m1/s1
InChIKeyUWZZSRUBQQMOON-RITPCOANSA-N
XLogP0.65
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 50.65
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 (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide 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 (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide (CID 126690159) is (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide is NC(=O)[C@@H]1CC=C(Cl)C[C@@H]1[N+](=O)[O-].
What is the InChIKey of (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide?
The InChIKey is UWZZSRUBQQMOON-RITPCOANSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c8-4-1-2-5(7(9)11)6(3-4)10(12)13/h1,5-6H,2-3H2,(H2,9,11)/t5-,6+/m1/s1.
What are the key properties of (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide?
(1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide has a molecular weight of 204.61 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-4-chloro-6-nitrocyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 126690159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).