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

C14H16ClNO4 — CID 60630710

IUPAC(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H16ClNO4/c1-9-2-5-11(6-3-9)20-14(17)12-8-10(16(18)19)4-7-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyMIABBLZPYOGEMJ-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.98
Rot. Bonds3

About (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate

(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate (PubChem CID 60630710) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
PubChem CID60630710
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C14H16ClNO4/c1-9-2-5-11(6-3-9)20-14(17)12-8-10(16(18)19)4-7-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyMIABBLZPYOGEMJ-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

(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
2-chloro-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 4611426
(4-acetylphenyl) 2-chloro-5-nitrobenzoate
CID 775373
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
2-chloro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43244113

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The IUPAC name of (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate (CID 60630710) is (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate is CC1CCC(OC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
The InChIKey is MIABBLZPYOGEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-2-5-11(6-3-9)20-14(17)12-8-10(16(18)19)4-7-13(12)15/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate?
(4-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 (4-methylcyclohexyl) 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 60630710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).