(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate

C15H18ClNO4 — CID 115937298

IUPAC(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1C
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-11(8-10(9)2)21-15(18)12-4-3-5-13(14(12)16)17(19)20/h3-5,9-11H,6-8H2,1-2H3
InChIKeyIOWWIIOCLJPVCU-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.23
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate

(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate (PubChem CID 115937298) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
PubChem CID115937298
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1C
InChIInChI=1S/C15H18ClNO4/c1-9-6-7-11(8-10(9)2)21-15(18)12-4-3-5-13(14(12)16)17(19)20/h3-5,9-11H,6-8H2,1-2H3
InChIKeyIOWWIIOCLJPVCU-UHFFFAOYSA-N
XLogP4.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.23
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

oxan-4-yl 2-chloro-3-nitrobenzoate
CID 112580718
(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
CID 64744369
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3,4-dimethylcyclohexyl) 2,3-difluorobenzoate
CID 64747133
2-chloro-3-nitrobenzoyl bromide
CID 139677086
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
3-methoxypropyl 2-chloro-3-nitrobenzoate
CID 112580719
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate (CID 115937298) is (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate is CC1CCC(OC(=O)c2cccc([N+](=O)[O-])c2Cl)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate?
The InChIKey is IOWWIIOCLJPVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-6-7-11(8-10(9)2)21-15(18)12-4-3-5-13(14(12)16)17(19)20/h3-5,9-11H,6-8H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate?
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate has a molecular weight of 311.76 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate is sourced from PubChem (CID 115937298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).