cyclohexyl 2-chloro-4-nitrobenzoate

C13H14ClNO4 — CID 52895046

IUPACcyclohexyl 2-chloro-4-nitrobenzoate
SMILESO=C(OC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO4/c14-12-8-9(15(17)18)6-7-11(12)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyADTJUPCNZRZXCF-UHFFFAOYSA-N
MW283.71 g/mol
LogP3.74
Rot. Bonds3

About cyclohexyl 2-chloro-4-nitrobenzoate

cyclohexyl 2-chloro-4-nitrobenzoate (PubChem CID 52895046) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is cyclohexyl 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Namecyclohexyl 2-chloro-4-nitrobenzoate
PubChem CID52895046
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Namecyclohexyl 2-chloro-4-nitrobenzoate
SMILESO=C(OC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H14ClNO4/c14-12-8-9(15(17)18)6-7-11(12)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2
InChIKeyADTJUPCNZRZXCF-UHFFFAOYSA-N
XLogP3.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.74
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
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 1422567
cycloheptyl 3-chloro-4-nitrobenzoate
CID 82787488
(5-methyl-2-propan-2-ylcyclohexyl) 2-chloro-4-nitrobenzoate
CID 3638839
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
(4-cyanophenyl) 2-chloro-4-nitrobenzoate
CID 2394827
(2-fluorophenyl) 2-chloro-4-nitrobenzoate
CID 8764407
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
methyl 1-[(2-chloro-4-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 25467190

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-chloro-4-nitrobenzoate?
The IUPAC name of cyclohexyl 2-chloro-4-nitrobenzoate (CID 52895046) is cyclohexyl 2-chloro-4-nitrobenzoate.
What is the SMILES notation for cyclohexyl 2-chloro-4-nitrobenzoate?
The canonical SMILES for cyclohexyl 2-chloro-4-nitrobenzoate is O=C(OC1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of cyclohexyl 2-chloro-4-nitrobenzoate?
The InChIKey is ADTJUPCNZRZXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-12-8-9(15(17)18)6-7-11(12)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2.
What are the key properties of cyclohexyl 2-chloro-4-nitrobenzoate?
cyclohexyl 2-chloro-4-nitrobenzoate has a molecular weight of 283.71 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 52895046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).