2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile

C13H14N2O2 — CID 142193898

IUPAC2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile
SMILESCOc1ccc2c(c1)N(CC#N)C(=O)CCC2
InChIInChI=1S/C13H14N2O2/c1-17-11-6-5-10-3-2-4-13(16)15(8-7-14)12(10)9-11/h5-6,9H,2-4,8H2,1H3
InChIKeyRKXFXHAUAZFCIO-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.89
Rot. Bonds2

About 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile

2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile (PubChem CID 142193898) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile
PubChem CID142193898
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile
SMILESCOc1ccc2c(c1)N(CC#N)C(=O)CCC2
InChIInChI=1S/C13H14N2O2/c1-17-11-6-5-10-3-2-4-13(16)15(8-7-14)12(10)9-11/h5-6,9H,2-4,8H2,1H3
InChIKeyRKXFXHAUAZFCIO-UHFFFAOYSA-N
XLogP1.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxymethyl)-7-methoxy-3,4-dihydroquinolin-2-one
CID 135138136
2-(7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid
CID 165350864
2-(7-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)acetaldehyde
CID 153165592
1-[2-(8-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]pyrrolidin-2-one
CID 71855025
7-methoxy-1-(2-piperidin-1-ylethyl)-3,4-dihydroquinolin-2-one
CID 141163160
1-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzazepine
CID 86703343
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 65326077
1-ethylsulfonyl-7-methoxy-3,4-dihydro-2H-quinoline
CID 110749885
1-(4-bromobutyl)-6-methoxy-3,4-dihydroquinolin-2-one
CID 67152877
1-[[4-(6-methoxy-2,3-dihydroindole-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 167792230
N-(2-cyanoethyl)-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18125383
1-(1H-imidazol-2-ylmethyl)-7-methoxy-3,4-dihydro-2H-quinoline
CID 59556813

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile?
The IUPAC name of 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile (CID 142193898) is 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile.
What is the SMILES notation for 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile?
The canonical SMILES for 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile is COc1ccc2c(c1)N(CC#N)C(=O)CCC2.
What is the InChIKey of 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile?
The InChIKey is RKXFXHAUAZFCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-17-11-6-5-10-3-2-4-13(16)15(8-7-14)12(10)9-11/h5-6,9H,2-4,8H2,1H3.
What are the key properties of 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile?
2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetonitrile is sourced from PubChem (CID 142193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).