(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate

C14H15Cl2NO4 — CID 107201348

IUPAC(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
SMILESCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO4/c1-8-4-2-3-5-12(8)21-14(18)10-6-9(17(19)20)7-11(15)13(10)16/h6-8,12H,2-5H2,1H3
InChIKeyWQRAEAAHOVILHF-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.64
Rot. Bonds3

About (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate

(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate (PubChem CID 107201348) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
PubChem CID107201348
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate
SMILESCC1CCCCC1OC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2NO4/c1-8-4-2-3-5-12(8)21-14(18)10-6-9(17(19)20)7-11(15)13(10)16/h6-8,12H,2-5H2,1H3
InChIKeyWQRAEAAHOVILHF-UHFFFAOYSA-N
XLogP4.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.64
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

(2-methylcyclohexyl) 2-amino-4-nitrobenzoate
CID 63110730
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
cyclohexyl 2-chloro-4-nitrobenzoate
CID 52895046
(2-methylcyclohexyl) 4-chloropyridine-3-carboxylate
CID 116628352
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003
1-fluoro-3-(2-methylcyclohexyl)oxy-5-nitrobenzene
CID 80752281
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
2-amino-3-chloro-N-(2-methoxycyclopentyl)-5-nitrobenzamide
CID 107200147

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate?
The IUPAC name of (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate (CID 107201348) is (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate.
What is the SMILES notation for (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate?
The canonical SMILES for (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate is CC1CCCCC1OC(=O)c1cc([N+](=O)[O-])cc(Cl)c1Cl.
What is the InChIKey of (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate?
The InChIKey is WQRAEAAHOVILHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c1-8-4-2-3-5-12(8)21-14(18)10-6-9(17(19)20)7-11(15)13(10)16/h6-8,12H,2-5H2,1H3.
What are the key properties of (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate?
(2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate has a molecular weight of 332.18 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 2,3-dichloro-5-nitrobenzoate is sourced from PubChem (CID 107201348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).