2-amino-6-(3-methoxyprop-1-enyl)benzonitrile

C11H12N2O — CID 67399563

IUPAC2-amino-6-(3-methoxyprop-1-enyl)benzonitrile
SMILESCOCC=Cc1cccc(N)c1C#N
InChIInChI=1S/C11H12N2O/c1-14-7-3-5-9-4-2-6-11(13)10(9)8-12/h2-6H,7,13H2,1H3
InChIKeyTYQMHISTNBVZSS-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.80
Rot. Bonds3

About 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile

2-amino-6-(3-methoxyprop-1-enyl)benzonitrile (PubChem CID 67399563) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile.

Molecular Properties

Compound Name2-amino-6-(3-methoxyprop-1-enyl)benzonitrile
PubChem CID67399563
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-amino-6-(3-methoxyprop-1-enyl)benzonitrile
SMILESCOCC=Cc1cccc(N)c1C#N
InChIInChI=1S/C11H12N2O/c1-14-7-3-5-9-4-2-6-11(13)10(9)8-12/h2-6H,7,13H2,1H3
InChIKeyTYQMHISTNBVZSS-UHFFFAOYSA-N
XLogP1.80
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxyprop-1-enyl)-6-(sulfonylamino)benzonitrile
CID 151108423
ethyl 3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 169480315
ethyl (Z)-3-(3-amino-2-cyanophenyl)prop-2-enoate
CID 135341226
2-(3-bromoprop-1-enyl)-6-methoxybenzonitrile
CID 169475910
benzyl N-[4-(3-amino-2-cyanophenyl)but-3-enyl]carbamate
CID 170493997
2-amino-6-methylbenzonitrile;ethane
CID 164904428
1-[(E)-3-methoxyprop-1-enyl]-2-phenylmethoxybenzene
CID 141153836
5-[(E)-3-methoxyprop-1-enyl]-2,2-dioxo-1H-2λ6,3-benzothiazin-4-amine
CID 58429745
2-amino-6-(4-methoxyphenyl)benzonitrile
CID 146018328
2-amino-6-sulfanylbenzonitrile
CID 91873913
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
2-fluoro-6-(4-hydroxybut-1-enyl)benzonitrile
CID 170476567

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile?
The IUPAC name of 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile (CID 67399563) is 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile.
What is the SMILES notation for 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile?
The canonical SMILES for 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile is COCC=Cc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile?
The InChIKey is TYQMHISTNBVZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-14-7-3-5-9-4-2-6-11(13)10(9)8-12/h2-6H,7,13H2,1H3.
What are the key properties of 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile?
2-amino-6-(3-methoxyprop-1-enyl)benzonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-methoxyprop-1-enyl)benzonitrile is sourced from PubChem (CID 67399563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).