3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile

C17H15N3O — CID 114523287

IUPAC3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H15N3O/c18-10-12-3-1-5-14(9-12)17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,11,19H2
InChIKeyZXZZCKAXMXISOG-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.34
Rot. Bonds1

About 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile

3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile (PubChem CID 114523287) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
PubChem CID114523287
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCc3cccc(N)c3C2)c1
InChIInChI=1S/C17H15N3O/c18-10-12-3-1-5-14(9-12)17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,11,19H2
InChIKeyZXZZCKAXMXISOG-UHFFFAOYSA-N
XLogP2.34
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-chloro-3-methylphenyl)methanone
CID 114523396
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
3-(6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile
CID 110726073
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(3-bromo-5-fluorophenyl)methanone
CID 114523295
3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)benzonitrile
CID 72719384
3-[(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 114522523
3-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)benzonitrile
CID 53145213
2-(3-cyanobenzoyl)-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644273

Frequently Asked Questions

What is the IUPAC name of 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The IUPAC name of 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile (CID 114523287) is 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile.
What is the SMILES notation for 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The canonical SMILES for 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCc3cccc(N)c3C2)c1.
What is the InChIKey of 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
The InChIKey is ZXZZCKAXMXISOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-10-12-3-1-5-14(9-12)17(21)20-8-7-13-4-2-6-16(19)15(13)11-20/h1-6,9H,7-8,11,19H2.
What are the key properties of 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile?
3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzonitrile is sourced from PubChem (CID 114523287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).