(E)-2-(N-methylanilino)but-2-enenitrile

C11H12N2 — CID 14812335

IUPAC(E)-2-(N-methylanilino)but-2-enenitrile
SMILESC/C=C(\C#N)N(C)c1ccccc1
InChIInChI=1S/C11H12N2/c1-3-10(9-12)13(2)11-7-5-4-6-8-11/h3-8H,1-2H3/b10-3+
InChIKeyZOJATGDHNMWWFO-XCVCLJGOSA-N
MW172.23 g/mol
LogP2.55
Rot. Bonds2

About (E)-2-(N-methylanilino)but-2-enenitrile

(E)-2-(N-methylanilino)but-2-enenitrile (PubChem CID 14812335) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (E)-2-(N-methylanilino)but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(N-methylanilino)but-2-enenitrile
PubChem CID14812335
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(E)-2-(N-methylanilino)but-2-enenitrile
SMILESC/C=C(\C#N)N(C)c1ccccc1
InChIInChI=1S/C11H12N2/c1-3-10(9-12)13(2)11-7-5-4-6-8-11/h3-8H,1-2H3/b10-3+
InChIKeyZOJATGDHNMWWFO-XCVCLJGOSA-N
XLogP2.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(N-methylanilino)-3-phenylprop-2-enenitrile
CID 13147143
(2E,4Z)-6-hydroxy-2-(N-methylanilino)hepta-2,4-dienenitrile
CID 177425455
(2E,4E)-2-(N-methylanilino)-6-phenylsulfanylhepta-2,4-dienenitrile
CID 10041702
(Z)-7-iodo-2-(N-methylanilino)-4-[(E)-2-phenylmethoxyethenyl]hept-2-enenitrile
CID 10050481
N-methyl-N-phenylbuta-2,3-dienamide
CID 12773177
N-methyl-N-[(Z)-4-methylpent-2-en-3-yl]aniline
CID 135253845
1,3-dimethyl-1,3-diphenylselenourea
CID 12787621
(E)-N,2-dimethyl-N-phenylbut-2-enamide
CID 10867125
2-(dimethylamino)-4-phenylpent-2-enenitrile
CID 131855342
1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
CID 102316457
N-hex-2-en-3-yl-N-methylaniline
CID 76766194
formic acid;methyl(phenyl)carbamic acid
CID 161284118

Frequently Asked Questions

What is the IUPAC name of (E)-2-(N-methylanilino)but-2-enenitrile?
The IUPAC name of (E)-2-(N-methylanilino)but-2-enenitrile (CID 14812335) is (E)-2-(N-methylanilino)but-2-enenitrile.
What is the SMILES notation for (E)-2-(N-methylanilino)but-2-enenitrile?
The canonical SMILES for (E)-2-(N-methylanilino)but-2-enenitrile is C/C=C(\C#N)N(C)c1ccccc1.
What is the InChIKey of (E)-2-(N-methylanilino)but-2-enenitrile?
The InChIKey is ZOJATGDHNMWWFO-XCVCLJGOSA-N. The full InChI is InChI=1S/C11H12N2/c1-3-10(9-12)13(2)11-7-5-4-6-8-11/h3-8H,1-2H3/b10-3+.
What are the key properties of (E)-2-(N-methylanilino)but-2-enenitrile?
(E)-2-(N-methylanilino)but-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(N-methylanilino)but-2-enenitrile is sourced from PubChem (CID 14812335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).