cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate

C15H17ClN2O5 — CID 69349258

IUPACcyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H17ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)17-9-14(19)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,20)
InChIKeyUNIHHDORDJEWHC-UHFFFAOYSA-N
MW340.76 g/mol
LogP2.85
Rot. Bonds5

About cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate

cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate (PubChem CID 69349258) has the molecular formula C15H17ClN2O5 and a molecular weight of 340.76 g/mol. Its IUPAC name is cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
PubChem CID69349258
Molecular FormulaC15H17ClN2O5
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Namecyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])OC1CCCCC1
InChIInChI=1S/C15H17ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)17-9-14(19)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,20)
InChIKeyUNIHHDORDJEWHC-UHFFFAOYSA-N
XLogP2.85
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
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4-chloro-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
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4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
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4-chloro-N-[4-(cyclopentylmethylamino)phenyl]-2-nitrobenzamide
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N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate?
The IUPAC name of cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate (CID 69349258) is cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate?
The InChIKey is UNIHHDORDJEWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O5/c16-10-6-7-12(13(8-10)18(21)22)15(20)17-9-14(19)23-11-4-2-1-3-5-11/h6-8,11H,1-5,9H2,(H,17,20).
What are the key properties of cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate?
cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate has a molecular weight of 340.76 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(4-chloro-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 69349258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).