(E)-2-(3-methylphenyl)but-2-enediamide

C11H12N2O2 — CID 174999639

IUPAC(E)-2-(3-methylphenyl)but-2-enediamide
SMILESCc1cccc(/C(=C\C(N)=O)C(N)=O)c1
InChIInChI=1S/C11H12N2O2/c1-7-3-2-4-8(5-7)9(11(13)15)6-10(12)14/h2-6H,1H3,(H2,12,14)(H2,13,15)/b9-6+
InChIKeyNNHBQRKIMKSFCI-RMKNXTFCSA-N
MW204.23 g/mol
LogP0.35
Rot. Bonds3

About (E)-2-(3-methylphenyl)but-2-enediamide

(E)-2-(3-methylphenyl)but-2-enediamide (PubChem CID 174999639) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (E)-2-(3-methylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-2-(3-methylphenyl)but-2-enediamide
PubChem CID174999639
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(E)-2-(3-methylphenyl)but-2-enediamide
SMILESCc1cccc(/C(=C\C(N)=O)C(N)=O)c1
InChIInChI=1S/C11H12N2O2/c1-7-3-2-4-8(5-7)9(11(13)15)6-10(12)14/h2-6H,1H3,(H2,12,14)(H2,13,15)/b9-6+
InChIKeyNNHBQRKIMKSFCI-RMKNXTFCSA-N
XLogP0.35
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-methylphenyl)methanone
CID 17848
3-methylbenzamide;2-methylpropane
CID 160767336
argon;ethane;3-methylbenzamide;molecular hydrogen
CID 144862945
3-methylbenzoic acid
CID 7418
(3-methylbenzoyl)azanium
CID 153183849
hydroxymethyl 3-methylbenzoate
CID 54320661
3-methylbenzenecarboselenoic Se-acid
CID 166513879
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
2-methyl-3-(3-methylphenyl)-3-oxopropanamide
CID 121217094
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
(E)-1-(3-methylphenyl)-2-methylsulfanyl-2-methylsulfinylethenamine
CID 88817614

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-methylphenyl)but-2-enediamide?
The IUPAC name of (E)-2-(3-methylphenyl)but-2-enediamide (CID 174999639) is (E)-2-(3-methylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-2-(3-methylphenyl)but-2-enediamide?
The canonical SMILES for (E)-2-(3-methylphenyl)but-2-enediamide is Cc1cccc(/C(=C\C(N)=O)C(N)=O)c1.
What is the InChIKey of (E)-2-(3-methylphenyl)but-2-enediamide?
The InChIKey is NNHBQRKIMKSFCI-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-7-3-2-4-8(5-7)9(11(13)15)6-10(12)14/h2-6H,1H3,(H2,12,14)(H2,13,15)/b9-6+.
What are the key properties of (E)-2-(3-methylphenyl)but-2-enediamide?
(E)-2-(3-methylphenyl)but-2-enediamide has a molecular weight of 204.23 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-methylphenyl)but-2-enediamide is sourced from PubChem (CID 174999639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).