[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate

C20H19IN2O5 — CID 155521993

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1I
InChIInChI=1S/C20H19IN2O5/c21-17-7-3-2-6-16(17)18(24)28-20(12-4-1-5-13-20)19(25)22-14-8-10-15(11-9-14)23(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,22,25)
InChIKeyGZQAOYGYTNRRNP-UHFFFAOYSA-N
MW494.29 g/mol
LogP4.70
Rot. Bonds5

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate (PubChem CID 155521993) has the molecular formula C20H19IN2O5 and a molecular weight of 494.29 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate
PubChem CID155521993
Molecular FormulaC20H19IN2O5
Molecular Weight494.29 g/mol
Exact Mass494.03
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1I
InChIInChI=1S/C20H19IN2O5/c21-17-7-3-2-6-16(17)18(24)28-20(12-4-1-5-13-20)19(25)22-14-8-10-15(11-9-14)23(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,22,25)
InChIKeyGZQAOYGYTNRRNP-UHFFFAOYSA-N
XLogP4.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Benzoylamino-benzoic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 1117053
Methyl 3-{[(2e)-3-(3-nitrophenyl)prop-2-enoyl]amino}benzoate
CID 692360
3-Nitrobenzyl 3-(propionylamino)benzoate
CID 891541
[2-(2,6-Dimethylanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2335921
[2-(4-Carbamoylanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2437983
[2-(2-Bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
CID 3548272
5-Nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
CID 5172057
Ethyl 3-{[3-(3-nitrophenyl)acryloyl]amino}benzoate
CID 5394298
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-acetyloxybenzoate
CID 155517234
1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
CID 155522787
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate
CID 155525217
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] benzoate
CID 155526107

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate (CID 155521993) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate is O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccccc1I.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate?
The InChIKey is GZQAOYGYTNRRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19IN2O5/c21-17-7-3-2-6-16(17)18(24)28-20(12-4-1-5-13-20)19(25)22-14-8-10-15(11-9-14)23(26)27/h2-3,6-11H,1,4-5,12-13H2,(H,22,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate has a molecular weight of 494.29 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate is sourced from PubChem (CID 155521993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).