1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

C25H20BrN3O4 — CID 134142953

IUPAC1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C25H20BrN3O4/c26-19-11-9-18(10-12-19)16-28-22-7-4-8-23(29(32)33)20(22)15-21(25(28)31)24(30)27-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,30)
InChIKeyIWPAZUDJFPCOOJ-UHFFFAOYSA-N
MW506.36 g/mol
LogP4.69
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (PubChem CID 134142953) has the molecular formula C25H20BrN3O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
PubChem CID134142953
Molecular FormulaC25H20BrN3O4
Molecular Weight506.36 g/mol
Exact Mass505.06
IUPAC Name1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
SMILESO=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(Br)cc2)c1=O
InChIInChI=1S/C25H20BrN3O4/c26-19-11-9-18(10-12-19)16-28-22-7-4-8-23(29(32)33)20(22)15-21(25(28)31)24(30)27-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,30)
InChIKeyIWPAZUDJFPCOOJ-UHFFFAOYSA-N
XLogP4.69
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide (CID 134142953) is 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is O=C(NCCc1ccccc1)c1cc2c([N+](=O)[O-])cccc2n(Cc2ccc(Br)cc2)c1=O.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
The InChIKey is IWPAZUDJFPCOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4/c26-19-11-9-18(10-12-19)16-28-22-7-4-8-23(29(32)33)20(22)15-21(25(28)31)24(30)27-14-13-17-5-2-1-3-6-17/h1-12,15H,13-14,16H2,(H,27,30).
What are the key properties of 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide?
1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide has a molecular weight of 506.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-nitro-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide is sourced from PubChem (CID 134142953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).