2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide

C17H13BrN4O — CID 19955905

IUPAC2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C17H13BrN4O/c18-11-7-5-10(6-8-11)15-9-13(16(23)22-17(19)20)12-3-1-2-4-14(12)21-15/h1-9H,(H4,19,20,22,23)
InChIKeyLDLOBGSTWPGTCD-UHFFFAOYSA-N
MW369.22 g/mol
LogP3.08
Rot. Bonds2

About 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide

2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide (PubChem CID 19955905) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
PubChem CID19955905
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC Name2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
SMILESNC(N)=NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C17H13BrN4O/c18-11-7-5-10(6-8-11)15-9-13(16(23)22-17(19)20)12-3-1-2-4-14(12)21-15/h1-9H,(H4,19,20,22,23)
InChIKeyLDLOBGSTWPGTCD-UHFFFAOYSA-N
XLogP3.08
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
CID 19955997
benzotriazol-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 1221571
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
azetidin-1-yl-[2-(4-bromophenyl)quinolin-4-yl]methanone
CID 7677683
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
N-(diaminomethylidene)-7-ethoxy-2-phenylquinoline-4-carboxamide
CID 54075171
2-(4-bromophenyl)-N-(3,5-dimethylphenyl)quinoline-4-carboxamide
CID 2163425
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide (CID 19955905) is 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide is NC(N)=NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
The InChIKey is LDLOBGSTWPGTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c18-11-7-5-10(6-8-11)15-9-13(16(23)22-17(19)20)12-3-1-2-4-14(12)21-15/h1-9H,(H4,19,20,22,23).
What are the key properties of 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide?
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide has a molecular weight of 369.22 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide is sourced from PubChem (CID 19955905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).