2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide

C13H15ClN2O4 — CID 115930998

IUPAC2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
SMILESO=C(NC1CCCC(O)C1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c14-12-10(5-2-6-11(12)16(19)20)13(18)15-8-3-1-4-9(17)7-8/h2,5-6,8-9,17H,1,3-4,7H2,(H,15,18)
InChIKeyPZPYVZPKBZYGQH-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.28
Rot. Bonds3

About 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide

2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide (PubChem CID 115930998) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
PubChem CID115930998
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
SMILESO=C(NC1CCCC(O)C1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C13H15ClN2O4/c14-12-10(5-2-6-11(12)16(19)20)13(18)15-8-3-1-4-9(17)7-8/h2,5-6,8-9,17H,1,3-4,7H2,(H,15,18)
InChIKeyPZPYVZPKBZYGQH-UHFFFAOYSA-N
XLogP2.28
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
CID 112576423
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
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-[(1S,3S)-3-hydroxycyclohexyl]-2-methylbenzamide
CID 95983826
N-(3-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 60978079
3-chloro-N-[(1S,3R)-3-hydroxycyclohexyl]benzamide
CID 95983840
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
2-chloro-3-nitrobenzoyl bromide
CID 139677086

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide (CID 115930998) is 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide is O=C(NC1CCCC(O)C1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide?
The InChIKey is PZPYVZPKBZYGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-12-10(5-2-6-11(12)16(19)20)13(18)15-8-3-1-4-9(17)7-8/h2,5-6,8-9,17H,1,3-4,7H2,(H,15,18).
What are the key properties of 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide?
2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide is sourced from PubChem (CID 115930998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).