3-(4-amino-3-methoxyphenyl)prop-2-enenitrile

C10H10N2O — CID 76560017

IUPAC3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1N
InChIInChI=1S/C10H10N2O/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7H,12H2,1H3
InChIKeyOJKVIPWHEMSKSD-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.81
Rot. Bonds2

About 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile

3-(4-amino-3-methoxyphenyl)prop-2-enenitrile (PubChem CID 76560017) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
PubChem CID76560017
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)ccc1N
InChIInChI=1S/C10H10N2O/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7H,12H2,1H3
InChIKeyOJKVIPWHEMSKSD-UHFFFAOYSA-N
XLogP1.81
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 5201241
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
4-[(E)-but-1-enyl]-2-methoxyaniline
CID 170101265
(E)-3-(3-acetyl-4-methoxyphenyl)prop-2-enenitrile
CID 142143871
(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enenitrile
CID 55206724
(E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enenitrile
CID 82161059
3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
3-[4-amino-3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483983
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 76913713

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile (CID 76560017) is 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile is COc1cc(C=CC#N)ccc1N.
What is the InChIKey of 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is OJKVIPWHEMSKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7H,12H2,1H3.
What are the key properties of 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile?
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 174.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 76560017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).