6-butylcinnoline-3-carboxylic acid

C13H14N2O2 — CID 21432725

IUPAC6-butylcinnoline-3-carboxylic acid
SMILESCCCCc1ccc2nnc(C(=O)O)cc2c1
InChIInChI=1S/C13H14N2O2/c1-2-3-4-9-5-6-11-10(7-9)8-12(13(16)17)15-14-11/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyATRQMCPOBZZRMQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.67
Rot. Bonds4

About 6-butylcinnoline-3-carboxylic acid

6-butylcinnoline-3-carboxylic acid (PubChem CID 21432725) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 6-butylcinnoline-3-carboxylic acid.

Molecular Properties

Compound Name6-butylcinnoline-3-carboxylic acid
PubChem CID21432725
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name6-butylcinnoline-3-carboxylic acid
SMILESCCCCc1ccc2nnc(C(=O)O)cc2c1
InChIInChI=1S/C13H14N2O2/c1-2-3-4-9-5-6-11-10(7-9)8-12(13(16)17)15-14-11/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyATRQMCPOBZZRMQ-UHFFFAOYSA-N
XLogP2.67
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-ethylcinnoline-3-carboxamide
CID 21432748
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
bis(5-butylpyridine-2-carboxylic acid);copper(1+)
CID 42613105
tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403
methyl 6-butyl-4-methylquinoline-2-carboxylate
CID 82574615
cinnoline-3-carboxylic acid;ethane
CID 90831322
4-butyl-2-hydroxybenzoic acid
CID 14895249
4-docosylpyridine-2-carboxylic acid
CID 174759337
6-butyl-2-chloroquinoline-3-carbaldehyde
CID 5019167
2-(4-butylanilino)-1,3-thiazole-4-carboxylic acid
CID 79024050
2-butyl-6-propylnaphthalene
CID 58232616

Frequently Asked Questions

What is the IUPAC name of 6-butylcinnoline-3-carboxylic acid?
The IUPAC name of 6-butylcinnoline-3-carboxylic acid (CID 21432725) is 6-butylcinnoline-3-carboxylic acid.
What is the SMILES notation for 6-butylcinnoline-3-carboxylic acid?
The canonical SMILES for 6-butylcinnoline-3-carboxylic acid is CCCCc1ccc2nnc(C(=O)O)cc2c1.
What is the InChIKey of 6-butylcinnoline-3-carboxylic acid?
The InChIKey is ATRQMCPOBZZRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-3-4-9-5-6-11-10(7-9)8-12(13(16)17)15-14-11/h5-8H,2-4H2,1H3,(H,16,17).
What are the key properties of 6-butylcinnoline-3-carboxylic acid?
6-butylcinnoline-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylcinnoline-3-carboxylic acid is sourced from PubChem (CID 21432725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).