[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate

C20H19BrN2O5 — CID 155525217

IUPAC[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O5/c21-15-6-4-14(5-7-15)18(24)28-20(12-2-1-3-13-20)19(25)22-16-8-10-17(11-9-16)23(26)27/h4-11H,1-3,12-13H2,(H,22,25)
InChIKeyYCYOSYNTFMHSRD-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.86
Rot. Bonds5

About [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate

[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate (PubChem CID 155525217) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate.

Molecular Properties

Compound Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate
PubChem CID155525217
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Name[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate
SMILESO=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc(Br)cc1
InChIInChI=1S/C20H19BrN2O5/c21-15-6-4-14(5-7-15)18(24)28-20(12-2-1-3-13-20)19(25)22-16-8-10-17(11-9-16)23(26)27/h4-11H,1-3,12-13H2,(H,22,25)
InChIKeyYCYOSYNTFMHSRD-UHFFFAOYSA-N
XLogP4.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.86
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

2-[(4-bromophenyl)methoxy]-N'-hydroxy-N-phenyloctanediamide
CID 25066135
[2-(2-Bromo-4-nitroanilino)-2-oxo-1-phenylethyl] benzoate
CID 3548272
[2-(2-Bromo-4-nitroanilino)-2-oxo-1-phenylethyl] 3-(dimethylamino)benzoate
CID 4642443
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-iodobenzoate
CID 155521993
1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
CID 155522787
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] benzoate
CID 155526107
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-chlorobenzoate
CID 155526298
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 155538412
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-nitrobenzoate
CID 155539767
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate
CID 155558658
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-nitrobenzoate
CID 155561205
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-methylbenzoate
CID 155561824

Frequently Asked Questions

What is the IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate?
The IUPAC name of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate (CID 155525217) is [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate.
What is the SMILES notation for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate?
The canonical SMILES for [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate is O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc(Br)cc1.
What is the InChIKey of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate?
The InChIKey is YCYOSYNTFMHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c21-15-6-4-14(5-7-15)18(24)28-20(12-2-1-3-13-20)19(25)22-16-8-10-17(11-9-16)23(26)27/h4-11H,1-3,12-13H2,(H,22,25).
What are the key properties of [1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate?
[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] 4-bromobenzoate has a molecular weight of 447.29 g/mol, XLogP of 4.86, 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] 4-bromobenzoate is sourced from PubChem (CID 155525217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).