(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile

C12H10N2 — CID 102035587

IUPAC(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]C/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C12H10N2/c1-10-3-5-11(6-4-10)7-12(8-13)9-14-2/h3-7H,9H2,1H3/b12-7+
InChIKeyYXKJTTLJDSSIQP-KPKJPENVSA-N
MW182.23 g/mol
LogP2.82
Rot. Bonds2

About (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile

(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 102035587) has the molecular formula C12H10N2 and a molecular weight of 182.23 g/mol. Its IUPAC name is (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID102035587
Molecular FormulaC12H10N2
Molecular Weight182.23 g/mol
Exact Mass182.08
IUPAC Name(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]C/C(C#N)=C/c1ccc(C)cc1
InChIInChI=1S/C12H10N2/c1-10-3-5-11(6-4-10)7-12(8-13)9-14-2/h3-7H,9H2,1H3/b12-7+
InChIKeyYXKJTTLJDSSIQP-KPKJPENVSA-N
XLogP2.82
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(Z)-2-(aminomethyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 101395517
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
1-(2,2-diisocyanoethenyl)-4-methylbenzene
CID 58090174
(E)-3-(4-chlorophenyl)-2-(ethoxymethyl)prop-2-enenitrile
CID 101412335
N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enyl]-N,4-dimethylbenzenesulfonamide
CID 10861207
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
trimethyl-[2-(4-methylphenyl)-1-trimethylsilylethenyl]silane
CID 14784450
cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880585
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
(E)-2-(azidomethyl)-3-phenylprop-2-enenitrile
CID 134995996

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile (CID 102035587) is (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile is [C-]#[N+]C/C(C#N)=C/c1ccc(C)cc1.
What is the InChIKey of (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is YXKJTTLJDSSIQP-KPKJPENVSA-N. The full InChI is InChI=1S/C12H10N2/c1-10-3-5-11(6-4-10)7-12(8-13)9-14-2/h3-7H,9H2,1H3/b12-7+.
What are the key properties of (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile?
(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 182.23 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 102035587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).