3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid

C17H9ClN2O2 — CID 88533177

IUPAC3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c(Cl)cnc3ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C17H9ClN2O2/c1-19-12-5-2-10(3-6-12)16-13-8-11(17(21)22)4-7-15(13)20-9-14(16)18/h2-9H,(H,21,22)
InChIKeyXLSWGAHFEXOQMG-UHFFFAOYSA-N
MW308.72 g/mol
LogP4.80
Rot. Bonds2

About 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid

3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid (PubChem CID 88533177) has the molecular formula C17H9ClN2O2 and a molecular weight of 308.72 g/mol. Its IUPAC name is 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid
PubChem CID88533177
Molecular FormulaC17H9ClN2O2
Molecular Weight308.72 g/mol
Exact Mass308.04
IUPAC Name3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid
SMILES[C-]#[N+]c1ccc(-c2c(Cl)cnc3ccc(C(=O)O)cc23)cc1
InChIInChI=1S/C17H9ClN2O2/c1-19-12-5-2-10(3-6-12)16-13-8-11(17(21)22)4-7-15(13)20-9-14(16)18/h2-9H,(H,21,22)
InChIKeyXLSWGAHFEXOQMG-UHFFFAOYSA-N
XLogP4.80
TPSA54.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(cyclopenten-1-yl)quinoline-6-carboxylic acid
CID 67961181
3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
CID 67961452
4-(2,4-dichlorophenyl)-3-methylquinoline-6-carboxylic acid
CID 67961044
4-(2-chloro-4,6-difluorophenyl)-3-methylquinoline-6-carboxylic acid
CID 67960999
methyl 3,4-dichloroquinoline-6-carboxylate
CID 67773511
3-(4-chlorophenyl)quinoxaline-6-carboxylic acid
CID 146673768
3-isocyanobenzoic acid
CID 20667055
7-chloro-8-(4-cyanophenyl)naphthalene-2-carboxylic acid
CID 58553230
methyl 3-chloro-4-methylquinoline-6-carboxylate
CID 67961110
6-[4-(2-chloro-4-isocyanophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
CID 168846347
4-methylquinazoline-6-carboxylic acid
CID 84661394
3-chloroquinoline-4-carboxylic acid
CID 22158738

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid?
The IUPAC name of 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid (CID 88533177) is 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid.
What is the SMILES notation for 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid?
The canonical SMILES for 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid is [C-]#[N+]c1ccc(-c2c(Cl)cnc3ccc(C(=O)O)cc23)cc1.
What is the InChIKey of 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid?
The InChIKey is XLSWGAHFEXOQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O2/c1-19-12-5-2-10(3-6-12)16-13-8-11(17(21)22)4-7-15(13)20-9-14(16)18/h2-9H,(H,21,22).
What are the key properties of 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid?
3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-isocyanophenyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 88533177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).