4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20N2O5 — CID 120673048

IUPAC4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O5/c19-15(12-3-5-13(6-4-12)16(20)21)17-10-9-11-1-7-14(8-2-11)18(22)23/h1-2,7-8,12-13H,3-6,9-10H2,(H,17,19)(H,20,21)
InChIKeyBZHGVTAMPNUBMG-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.14
Rot. Bonds6

About 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid

4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120673048) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120673048
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H20N2O5/c19-15(12-3-5-13(6-4-12)16(20)21)17-10-9-11-1-7-14(8-2-11)18(22)23/h1-2,7-8,12-13H,3-6,9-10H2,(H,17,19)(H,20,21)
InChIKeyBZHGVTAMPNUBMG-UHFFFAOYSA-N
XLogP2.14
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-[4-(4-nitrophenyl)butylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673532
4-[2-(4-ethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673281
N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
N-[2-(4-nitrophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119745885
(3R)-N-[2-(4-nitrophenyl)ethyl]piperidine-3-carboxamide
CID 81140879
4-[2-(4-acetamidophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673195
4-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672169
N-[2-(4-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 110294429
1-N,4-N-bis[2-(4-chlorophenyl)ethyl]cyclohexane-1,4-dicarboxamide
CID 26644708
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120673048) is 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BZHGVTAMPNUBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c19-15(12-3-5-13(6-4-12)16(20)21)17-10-9-11-1-7-14(8-2-11)18(22)23/h1-2,7-8,12-13H,3-6,9-10H2,(H,17,19)(H,20,21).
What are the key properties of 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120673048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).