N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C17H16BrN3O3 — CID 54683992

IUPACN-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C17H16BrN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h3-5,8-9H,1-2,6-7H2,(H,21,24)(H2,20,22,23)
InChIKeyIRWLITMSFSBETO-UHFFFAOYSA-N
MW390.24 g/mol
LogP2.49
Rot. Bonds3

About N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 54683992) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID54683992
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC NameN-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESO=C(NN=Cc1cccc(Br)c1)c1c(O)c2c([nH]c1=O)CCCC2
InChIInChI=1S/C17H16BrN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h3-5,8-9H,1-2,6-7H2,(H,21,24)(H2,20,22,23)
InChIKeyIRWLITMSFSBETO-UHFFFAOYSA-N
XLogP2.49
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 54684843
N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
CID 1242204
N-[(3-bromophenyl)methylideneamino]-3-hydroxybenzamide
CID 2695972
N-[(Z)-(3-bromophenyl)methylideneamino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522965
4-amino-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 42995119
N-[(Z)-(3-bromophenyl)methylideneamino]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 5440401
N-[(3-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 744838
N-[(E)-(3-bromophenyl)methylideneamino]-3-fluorobenzamide
CID 5332626
N-[(3-bromophenyl)methylideneamino]-2-methylbenzamide
CID 4129922
N-[(3-bromophenyl)methylideneamino]-4-[(4-fluorobenzoyl)amino]benzamide
CID 171134385
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 54683992) is N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is O=C(NN=Cc1cccc(Br)c1)c1c(O)c2c([nH]c1=O)CCCC2.
What is the InChIKey of N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is IRWLITMSFSBETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c18-11-5-3-4-10(8-11)9-19-21-17(24)14-15(22)12-6-1-2-7-13(12)20-16(14)23/h3-5,8-9H,1-2,6-7H2,(H,21,24)(H2,20,22,23).
What are the key properties of N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 390.24 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methylideneamino]-4-hydroxy-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 54683992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).