3-butylcinnoline-4-carbonitrile

C13H13N3 — CID 11458502

IUPAC3-butylcinnoline-4-carbonitrile
SMILESCCCCc1nnc2ccccc2c1C#N
InChIInChI=1S/C13H13N3/c1-2-3-7-13-11(9-14)10-6-4-5-8-12(10)15-16-13/h4-6,8H,2-3,7H2,1H3
InChIKeyONYWUAVYVQOJDS-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.84
Rot. Bonds3

About 3-butylcinnoline-4-carbonitrile

3-butylcinnoline-4-carbonitrile (PubChem CID 11458502) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-butylcinnoline-4-carbonitrile.

Molecular Properties

Compound Name3-butylcinnoline-4-carbonitrile
PubChem CID11458502
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-butylcinnoline-4-carbonitrile
SMILESCCCCc1nnc2ccccc2c1C#N
InChIInChI=1S/C13H13N3/c1-2-3-7-13-11(9-14)10-6-4-5-8-12(10)15-16-13/h4-6,8H,2-3,7H2,1H3
InChIKeyONYWUAVYVQOJDS-UHFFFAOYSA-N
XLogP2.84
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dibutylquinoxaline
CID 14641798
3-phenylcinnoline-4-carbonitrile
CID 10868127
4-(heptan-2-ylamino)cinnoline-3-carbonitrile
CID 64897480
5-amino-3-butyl-1-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
CID 100766456
9-butylacridine
CID 606127
N-(4-butylphthalazin-1-yl)hydroxylamine
CID 136951511
3-(4-chlorophenyl)cinnoline-4-carbonitrile
CID 11010899
9,10-dibutylanthracene
CID 605822
[(3-butyl-2-methylquinolin-4-yl)-dimethyl-λ4-sulfanyl]formonitrile
CID 71594250
2-octoxyquinoline-4-carbonitrile
CID 63885669
3,4-dibutyl-1-methylisoquinoline
CID 71619287
2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid
CID 70328156

Frequently Asked Questions

What is the IUPAC name of 3-butylcinnoline-4-carbonitrile?
The IUPAC name of 3-butylcinnoline-4-carbonitrile (CID 11458502) is 3-butylcinnoline-4-carbonitrile.
What is the SMILES notation for 3-butylcinnoline-4-carbonitrile?
The canonical SMILES for 3-butylcinnoline-4-carbonitrile is CCCCc1nnc2ccccc2c1C#N.
What is the InChIKey of 3-butylcinnoline-4-carbonitrile?
The InChIKey is ONYWUAVYVQOJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c1-2-3-7-13-11(9-14)10-6-4-5-8-12(10)15-16-13/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 3-butylcinnoline-4-carbonitrile?
3-butylcinnoline-4-carbonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylcinnoline-4-carbonitrile is sourced from PubChem (CID 11458502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).