3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H11N7 — CID 169342279

IUPAC3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc2cccc(NC=C(C#N)c3nn[nH]n3)c2n1
InChIInChI=1S/C14H11N7/c1-9-5-6-10-3-2-4-12(13(10)17-9)16-8-11(7-15)14-18-20-21-19-14/h2-6,8,16H,1H3,(H,18,19,20,21)
InChIKeyQBNJOARYJBKKDK-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.03
Rot. Bonds3

About 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342279) has the molecular formula C14H11N7 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342279
Molecular FormulaC14H11N7
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCc1ccc2cccc(NC=C(C#N)c3nn[nH]n3)c2n1
InChIInChI=1S/C14H11N7/c1-9-5-6-10-3-2-4-12(13(10)17-9)16-8-11(7-15)14-18-20-21-19-14/h2-6,8,16H,1H3,(H,18,19,20,21)
InChIKeyQBNJOARYJBKKDK-UHFFFAOYSA-N
XLogP2.03
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 51539224
3-(1H-indazol-7-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169347034
3-(2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342304
8-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1-sulfonic acid
CID 169347031
N-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetamide
CID 169342393
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
3-(2-phenylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342546
3-[2-(3-hydroxypentan-3-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344140
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
3-[(4,6-dimethyl-2-pyridinyl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 67885444
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342279) is 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is Cc1ccc2cccc(NC=C(C#N)c3nn[nH]n3)c2n1.
What is the InChIKey of 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is QBNJOARYJBKKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7/c1-9-5-6-10-3-2-4-12(13(10)17-9)16-8-11(7-15)14-18-20-21-19-14/h2-6,8,16H,1H3,(H,18,19,20,21).
What are the key properties of 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 277.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylquinolin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).