5-isocyanatoquinoline-3-carboxylic acid

C11H6N2O3 — CID 169355589

IUPAC5-isocyanatoquinoline-3-carboxylic acid
SMILESO=C=Nc1cccc2ncc(C(=O)O)cc12
InChIInChI=1S/C11H6N2O3/c14-6-13-10-3-1-2-9-8(10)4-7(5-12-9)11(15)16/h1-5H,(H,15,16)
InChIKeyBMMSXKCMGJFUBN-UHFFFAOYSA-N
MW214.18 g/mol
LogP1.90
Rot. Bonds2

About 5-isocyanatoquinoline-3-carboxylic acid

5-isocyanatoquinoline-3-carboxylic acid (PubChem CID 169355589) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-isocyanatoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-isocyanatoquinoline-3-carboxylic acid
PubChem CID169355589
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name5-isocyanatoquinoline-3-carboxylic acid
SMILESO=C=Nc1cccc2ncc(C(=O)O)cc12
InChIInChI=1S/C11H6N2O3/c14-6-13-10-3-1-2-9-8(10)4-7(5-12-9)11(15)16/h1-5H,(H,15,16)
InChIKeyBMMSXKCMGJFUBN-UHFFFAOYSA-N
XLogP1.90
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 51.90
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

5-azidoquinoline-3-carboxylic acid
CID 169326504
5-(2,2-dicyanoethenylamino)quinoline-3-carboxylic acid
CID 168545126
5-oxo-6H-1,6-naphthyridine-3-carboxylic acid
CID 169248759
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
4-hydroxy-3-isocyanatobenzoic acid
CID 169352068
benzene;1,2-diisocyanatobenzene
CID 159551146
2,4-diisocyanatoquinoline
CID 119090392
6-hydroxyquinoline-3-carboxylic acid
CID 58902455
2-(4-hydroxyphenyl)pyrimidine-5-carboxylic acid
CID 135574114
6-oxo-5H-1,5-naphthyridine-3-carboxylic acid
CID 83679759
6-chloroquinoline-3-carboxylic acid
CID 14241492
ethyl 5-hydroxyquinoline-3-carboxylate
CID 135618214

Frequently Asked Questions

What is the IUPAC name of 5-isocyanatoquinoline-3-carboxylic acid?
The IUPAC name of 5-isocyanatoquinoline-3-carboxylic acid (CID 169355589) is 5-isocyanatoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-isocyanatoquinoline-3-carboxylic acid?
The canonical SMILES for 5-isocyanatoquinoline-3-carboxylic acid is O=C=Nc1cccc2ncc(C(=O)O)cc12.
What is the InChIKey of 5-isocyanatoquinoline-3-carboxylic acid?
The InChIKey is BMMSXKCMGJFUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c14-6-13-10-3-1-2-9-8(10)4-7(5-12-9)11(15)16/h1-5H,(H,15,16).
What are the key properties of 5-isocyanatoquinoline-3-carboxylic acid?
5-isocyanatoquinoline-3-carboxylic acid has a molecular weight of 214.18 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanatoquinoline-3-carboxylic acid is sourced from PubChem (CID 169355589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).