N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

C18H14BrN3O3 — CID 55753979

IUPACN-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H14BrN3O3/c19-11-4-3-5-12(8-11)22-16(23)10-21-18(25)14-9-20-15-7-2-1-6-13(15)17(14)24/h1-9H,10H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyOPMPOSHFSPOUHU-UHFFFAOYSA-N
MW400.23 g/mol
LogP2.66
Rot. Bonds4

About N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 55753979) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID55753979
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC NameN-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESO=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H14BrN3O3/c19-11-4-3-5-12(8-11)22-16(23)10-21-18(25)14-9-20-15-7-2-1-6-13(15)17(14)24/h1-9H,10H2,(H,20,24)(H,21,25)(H,22,23)
InChIKeyOPMPOSHFSPOUHU-UHFFFAOYSA-N
XLogP2.66
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(3-acetamidophenyl)methylamino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 47056675
N-[2-[(1-methylpyrazol-4-yl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 60508476
3-[(4-oxo-1H-quinoline-3-carbonyl)amino]benzoic acid
CID 679194
N-(3-bromophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849718
N-(3-bromophenyl)-3-(1H-indol-3-yl)propanamide
CID 7732917
N-[2-[2-(2-methylbenzoyl)hydrazinyl]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 55789378
N-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 55976567
N-(4-bromo-3-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 39896040
N-[2-[5-(ethylcarbamoyl)-2-methylanilino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 55965165
N-[2-[(2-amino-2-methylpropyl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 119630571
4-oxo-N-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-1H-quinoline-3-carboxamide
CID 55702746
N-[2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 55830677

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide (CID 55753979) is N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cccc(Br)c1.
What is the InChIKey of N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is OPMPOSHFSPOUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c19-11-4-3-5-12(8-11)22-16(23)10-21-18(25)14-9-20-15-7-2-1-6-13(15)17(14)24/h1-9H,10H2,(H,20,24)(H,21,25)(H,22,23).
What are the key properties of N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 400.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromoanilino)-2-oxoethyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 55753979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).