3-(4-methylanilino)prop-2-enenitrile

C10H10N2 — CID 70580008

IUPAC3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=CC#N)cc1
InChIInChI=1S/C10H10N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h2-6,8,12H,1H3
InChIKeyBGEQGTXLHCPDMQ-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.44
Rot. Bonds2

About 3-(4-methylanilino)prop-2-enenitrile

3-(4-methylanilino)prop-2-enenitrile (PubChem CID 70580008) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(4-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-methylanilino)prop-2-enenitrile
PubChem CID70580008
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name3-(4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=CC#N)cc1
InChIInChI=1S/C10H10N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h2-6,8,12H,1H3
InChIKeyBGEQGTXLHCPDMQ-UHFFFAOYSA-N
XLogP2.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(trifluoromethyl)anilino]prop-2-enenitrile
CID 151510157
4-methyl-N-[(Z)-3-methylbut-1-enyl]aniline
CID 89066193
ethane;N-(4-methylphenyl)formamide
CID 142066401
ethane;(4-methylphenyl)cyanamide
CID 143199528
1-N,4-N-bis(prop-1-enyl)benzene-1,4-diamine
CID 150631626
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
N-[4-(4-methylphenyl)phenyl]formamide
CID 87370886
(Z)-3-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6604905
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)prop-2-enenitrile?
The IUPAC name of 3-(4-methylanilino)prop-2-enenitrile (CID 70580008) is 3-(4-methylanilino)prop-2-enenitrile.
What is the SMILES notation for 3-(4-methylanilino)prop-2-enenitrile?
The canonical SMILES for 3-(4-methylanilino)prop-2-enenitrile is Cc1ccc(NC=CC#N)cc1.
What is the InChIKey of 3-(4-methylanilino)prop-2-enenitrile?
The InChIKey is BGEQGTXLHCPDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-9-3-5-10(6-4-9)12-8-2-7-11/h2-6,8,12H,1H3.
What are the key properties of 3-(4-methylanilino)prop-2-enenitrile?
3-(4-methylanilino)prop-2-enenitrile has a molecular weight of 158.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 70580008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).