(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate

C14H16ClNO4 — CID 60628776

IUPAC(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H16ClNO4/c1-9-3-2-4-11(7-9)20-14(17)12-8-10(16(18)19)5-6-13(12)15/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyLSWBGDYXTVANHU-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.98
Rot. Bonds3

About (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate

(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate (PubChem CID 60628776) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
PubChem CID60628776
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H16ClNO4/c1-9-3-2-4-11(7-9)20-14(17)12-8-10(16(18)19)5-6-13(12)15/h5-6,8-9,11H,2-4,7H2,1H3
InChIKeyLSWBGDYXTVANHU-UHFFFAOYSA-N
XLogP3.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.98
H-Bond Donors ≤ 50
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

(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3-methylcyclohexyl) 2,5-dichloropyridine-4-carboxylate
CID 114929192
(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
CID 107123610
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
(3-methylcyclohexyl) 3,6-dichloropyridine-2-carboxylate
CID 60716709
[(1R,3S)-3-methylcyclohexyl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6967239
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
2-fluoro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43377638

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The IUPAC name of (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate (CID 60628776) is (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate is CC1CCCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The InChIKey is LSWBGDYXTVANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-3-2-4-11(7-9)20-14(17)12-8-10(16(18)19)5-6-13(12)15/h5-6,8-9,11H,2-4,7H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate has a molecular weight of 297.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 60628776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).