2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide

C13H13ClN2O3 — CID 112576423

IUPAC2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
SMILESO=C(NC1CC=CCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H13ClN2O3/c14-12-10(7-4-8-11(12)16(18)19)13(17)15-9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,15,17)
InChIKeyPSVCSWSJQBCIDX-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.09
Rot. Bonds3

About 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide

2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide (PubChem CID 112576423) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
PubChem CID112576423
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
SMILESO=C(NC1CC=CCC1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H13ClN2O3/c14-12-10(7-4-8-11(12)16(18)19)13(17)15-9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,15,17)
InChIKeyPSVCSWSJQBCIDX-UHFFFAOYSA-N
XLogP3.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
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2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
CID 115930998
2-chloro-N-cyclohex-3-en-1-yl-5-nitropyridine-4-carboxamide
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2-chloro-N-[(4S)-2,2-dimethyloxan-4-yl]-3-nitrobenzamide
CID 124595499
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 115930932
N-cyclohex-3-en-1-yl-2-fluoro-3-methylbenzamide
CID 80712236
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-3-nitrobenzoyl bromide
CID 139677086
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide (CID 112576423) is 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide is O=C(NC1CC=CCC1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide?
The InChIKey is PSVCSWSJQBCIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-12-10(7-4-8-11(12)16(18)19)13(17)15-9-5-2-1-3-6-9/h1-2,4,7-9H,3,5-6H2,(H,15,17).
What are the key properties of 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide?
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide has a molecular weight of 280.71 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide is sourced from PubChem (CID 112576423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).