(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile

C12H10N2O — CID 159435975

IUPAC(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(OC)cc1C
InChIInChI=1S/C12H10N2O/c1-9-6-12(15-3)5-4-10(9)7-11(8-13)14-2/h4-7H,1,3H3/b11-7-
InChIKeyLROUVXNQJSRGKT-XFFZJAGNSA-N
MW198.22 g/mol
LogP2.79
Rot. Bonds2

About (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile

(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile (PubChem CID 159435975) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile
PubChem CID159435975
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1ccc(OC)cc1C
InChIInChI=1S/C12H10N2O/c1-9-6-12(15-3)5-4-10(9)7-11(8-13)14-2/h4-7H,1,3H3/b11-7-
InChIKeyLROUVXNQJSRGKT-XFFZJAGNSA-N
XLogP2.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374798
1-[(E)-but-1-enyl]-4-methoxy-2-methylbenzene
CID 145499218
1-[(E)-2-bromoethenyl]-4-methoxy-2-methylbenzene
CID 121395712
3-(4-methoxy-2-methylphenyl)prop-2-en-1-ol
CID 86025017
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
1-(isocyanomethyl)-4-methoxy-2-methylbenzene
CID 83480247
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
ethyl (Z)-3-(4-methoxy-2-methylphenyl)-2-nitroprop-2-enoate
CID 11043669
ethene;4-methoxy-1,2-dimethylbenzene
CID 145003805
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile (CID 159435975) is (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(OC)cc1C.
What is the InChIKey of (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile?
The InChIKey is LROUVXNQJSRGKT-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H10N2O/c1-9-6-12(15-3)5-4-10(9)7-11(8-13)14-2/h4-7H,1,3H3/b11-7-.
What are the key properties of (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile?
(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile has a molecular weight of 198.22 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 159435975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).