3,5-bis(2-methylprop-2-enoylamino)benzoic acid

C15H16N2O4 — CID 759450

IUPAC3,5-bis(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1cc(NC(=O)C(=C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-7H,1,3H2,2,4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUXCKRBWNHFQMJJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.41
Rot. Bonds5

About 3,5-bis(2-methylprop-2-enoylamino)benzoic acid

3,5-bis(2-methylprop-2-enoylamino)benzoic acid (PubChem CID 759450) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,5-bis(2-methylprop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-bis(2-methylprop-2-enoylamino)benzoic acid
PubChem CID759450
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3,5-bis(2-methylprop-2-enoylamino)benzoic acid
SMILESC=C(C)C(=O)Nc1cc(NC(=O)C(=C)C)cc(C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-7H,1,3H2,2,4H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUXCKRBWNHFQMJJ-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2-methylprop-2-enoylamino)benzoic acid?
The IUPAC name of 3,5-bis(2-methylprop-2-enoylamino)benzoic acid (CID 759450) is 3,5-bis(2-methylprop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3,5-bis(2-methylprop-2-enoylamino)benzoic acid?
The canonical SMILES for 3,5-bis(2-methylprop-2-enoylamino)benzoic acid is C=C(C)C(=O)Nc1cc(NC(=O)C(=C)C)cc(C(=O)O)c1.
What is the InChIKey of 3,5-bis(2-methylprop-2-enoylamino)benzoic acid?
The InChIKey is UXCKRBWNHFQMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8(2)13(18)16-11-5-10(15(20)21)6-12(7-11)17-14(19)9(3)4/h5-7H,1,3H2,2,4H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 3,5-bis(2-methylprop-2-enoylamino)benzoic acid?
3,5-bis(2-methylprop-2-enoylamino)benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2-methylprop-2-enoylamino)benzoic acid is sourced from PubChem (CID 759450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).