(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate

C15H18ClNO4 — CID 64744369

IUPAC(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H18ClNO4/c1-9-3-5-12(7-10(9)2)21-15(18)13-8-11(16)4-6-14(13)17(19)20/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyPCXVYIQNBYRBOA-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.23
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate

(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate (PubChem CID 64744369) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
PubChem CID64744369
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1C
InChIInChI=1S/C15H18ClNO4/c1-9-3-5-12(7-10(9)2)21-15(18)13-8-11(16)4-6-14(13)17(19)20/h4,6,8-10,12H,3,5,7H2,1-2H3
InChIKeyPCXVYIQNBYRBOA-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

(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
5-chloro-N-(3-methoxycyclopentyl)-2-nitrobenzamide
CID 103082421
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
[4-(5-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 5105037
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate (CID 64744369) is (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate is CC1CCC(OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate?
The InChIKey is PCXVYIQNBYRBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-3-5-12(7-10(9)2)21-15(18)13-8-11(16)4-6-14(13)17(19)20/h4,6,8-10,12H,3,5,7H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate?
(3,4-dimethylcyclohexyl) 5-chloro-2-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) 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 64744369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).