ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate

C18H17BrN2O5 — CID 112761901

IUPACethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-16(10-14)21(24)25)17(22)20-11(2)12-4-6-15(19)7-5-12/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyQWRJVKVSASVWEK-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.03
Rot. Bonds6

About ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 112761901) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
PubChem CID112761901
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC Nameethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-16(10-14)21(24)25)17(22)20-11(2)12-4-6-15(19)7-5-12/h4-11H,3H2,1-2H3,(H,20,22)
InChIKeyQWRJVKVSASVWEK-UHFFFAOYSA-N
XLogP4.03
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.03
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

1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
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ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 46475321
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
ethyl 3-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9367811
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 7034969
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate (CID 112761901) is ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC(C)c2ccc(Br)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is QWRJVKVSASVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-3-26-18(23)14-8-13(9-16(10-14)21(24)25)17(22)20-11(2)12-4-6-15(19)7-5-12/h4-11H,3H2,1-2H3,(H,20,22).
What are the key properties of ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 421.25 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 112761901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).