ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate

C19H19BrN2O5 — CID 55778546

IUPACethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN2O5/c1-3-27-19(24)15-9-14(10-17(11-15)22(25)26)18(23)21-12(2)8-13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,21,23)
InChIKeyXZDALYFLNHDAEC-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.89
Rot. Bonds7

About ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate

ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate (PubChem CID 55778546) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
PubChem CID55778546
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Nameethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NC(C)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN2O5/c1-3-27-19(24)15-9-14(10-17(11-15)22(25)26)18(23)21-12(2)8-13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,21,23)
InChIKeyXZDALYFLNHDAEC-UHFFFAOYSA-N
XLogP3.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.89
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

ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
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-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate (CID 55778546) is ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NC(C)Cc2ccc(Br)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate?
The InChIKey is XZDALYFLNHDAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-3-27-19(24)15-9-14(10-17(11-15)22(25)26)18(23)21-12(2)8-13-4-6-16(20)7-5-13/h4-7,9-12H,3,8H2,1-2H3,(H,21,23).
What are the key properties of ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate has a molecular weight of 435.27 g/mol, XLogP of 3.89, 7 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)propan-2-ylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 55778546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).