2-(4-isocyanatophenyl)quinoline-4-carboxamide

C17H11N3O2 — CID 169352677

IUPAC2-(4-isocyanatophenyl)quinoline-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(N=C=O)cc2)nc2ccccc12
InChIInChI=1S/C17H11N3O2/c18-17(22)14-9-16(20-15-4-2-1-3-13(14)15)11-5-7-12(8-6-11)19-10-21/h1-9H,(H2,18,22)
InChIKeyZAPPZQCZQQEUNI-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.97
Rot. Bonds3

About 2-(4-isocyanatophenyl)quinoline-4-carboxamide

2-(4-isocyanatophenyl)quinoline-4-carboxamide (PubChem CID 169352677) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)quinoline-4-carboxamide
PubChem CID169352677
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name2-(4-isocyanatophenyl)quinoline-4-carboxamide
SMILESNC(=O)c1cc(-c2ccc(N=C=O)cc2)nc2ccccc12
InChIInChI=1S/C17H11N3O2/c18-17(22)14-9-16(20-15-4-2-1-3-13(14)15)11-5-7-12(8-6-11)19-10-21/h1-9H,(H2,18,22)
InChIKeyZAPPZQCZQQEUNI-UHFFFAOYSA-N
XLogP2.97
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-isocyanatophenyl)quinoline-4-carboxylate
CID 169352943
2-[4-(4-carboxylatoquinolin-2-yl)phenyl]quinoline-4-carboxylate
CID 3109026
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
sodium 2-phenylquinoline-4-carboxylate
CID 23691042
2-(4-carboxyphenyl)quinoline-4-carboxylic acid
CID 57126411
bis(cyclopentane);bis(2-phenylquinoline-4-carboxylic acid);titanium(2+)
CID 135850214
2-(6-carbamoyl-3-pyridinyl)quinoline-4-carboxylic acid
CID 58002076
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
4-(4-carboxyquinolin-2-yl)phenolate
CID 135399143
CID 87530134
CID 87530134
2-(1H-pyrrol-2-yl)quinoline-4-carboxamide
CID 175947140

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-isocyanatophenyl)quinoline-4-carboxamide (CID 169352677) is 2-(4-isocyanatophenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-isocyanatophenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-isocyanatophenyl)quinoline-4-carboxamide is NC(=O)c1cc(-c2ccc(N=C=O)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-isocyanatophenyl)quinoline-4-carboxamide?
The InChIKey is ZAPPZQCZQQEUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c18-17(22)14-9-16(20-15-4-2-1-3-13(14)15)11-5-7-12(8-6-11)19-10-21/h1-9H,(H2,18,22).
What are the key properties of 2-(4-isocyanatophenyl)quinoline-4-carboxamide?
2-(4-isocyanatophenyl)quinoline-4-carboxamide has a molecular weight of 289.29 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)quinoline-4-carboxamide is sourced from PubChem (CID 169352677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).