2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide

C12H15NO3 — CID 57160384

IUPAC2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide
SMILESC=CCc1c(CO)ccc(C(N)=O)c1CO
InChIInChI=1S/C12H15NO3/c1-2-3-9-8(6-14)4-5-10(12(13)16)11(9)7-15/h2,4-5,14-15H,1,3,6-7H2,(H2,13,16)
InChIKeyMEOHCNNRHOKFPR-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.50
Rot. Bonds5

About 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide

2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide (PubChem CID 57160384) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide.

Molecular Properties

Compound Name2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide
PubChem CID57160384
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide
SMILESC=CCc1c(CO)ccc(C(N)=O)c1CO
InChIInChI=1S/C12H15NO3/c1-2-3-9-8(6-14)4-5-10(12(13)16)11(9)7-15/h2,4-5,14-15H,1,3,6-7H2,(H2,13,16)
InChIKeyMEOHCNNRHOKFPR-UHFFFAOYSA-N
XLogP0.50
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-prop-2-enylbenzene-1,3-dicarboxamide
CID 67682969
2-(hydroxymethyl)benzene-1,3-dicarboxamide
CID 70473851
3-formamido-2-hydroxy-4-prop-2-enylbenzamide
CID 174949644
bis(prop-2-enyl) 2,3-bis(prop-2-enyl)benzene-1,4-dicarboxylate
CID 18996410
2,3,4-tris(fluoromethyl)benzamide
CID 91059826
2,4-bis(2-hydroxyethyl)benzene-1,3-dicarboxamide
CID 22937154
2-(hydroxymethyl)-5-methylbenzamide
CID 166888103
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
(4-prop-2-enylnaphthalen-1-yl)methanol
CID 177415182
[3-[2,3-bis(hydroxymethyl)-4-prop-2-enylphenoxy]-2-(hydroxymethyl)-6-prop-2-enylphenyl]methanol
CID 173437645
methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607965
4,5-bis(prop-2-enyl)naphthalene-1-carboxylic acid
CID 139984847

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide?
The IUPAC name of 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide (CID 57160384) is 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide.
What is the SMILES notation for 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide?
The canonical SMILES for 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide is C=CCc1c(CO)ccc(C(N)=O)c1CO.
What is the InChIKey of 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide?
The InChIKey is MEOHCNNRHOKFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-3-9-8(6-14)4-5-10(12(13)16)11(9)7-15/h2,4-5,14-15H,1,3,6-7H2,(H2,13,16).
What are the key properties of 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide?
2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide has a molecular weight of 221.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(hydroxymethyl)-3-prop-2-enylbenzamide is sourced from PubChem (CID 57160384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).