(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid

C15H18N2O3 — CID 82124114

IUPAC(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H18N2O3/c1-9(2)11(8-14(18)19)10-5-6-12-13(7-10)17(4)15(20)16(12)3/h5-9H,1-4H3,(H,18,19)/b11-8+
InChIKeyKMKHNZUYMOVSLB-DHZHZOJOSA-N
MW274.32 g/mol
LogP2.00
Rot. Bonds3

About (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid

(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid (PubChem CID 82124114) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid
PubChem CID82124114
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid
SMILESCC(C)/C(=C\C(=O)O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C15H18N2O3/c1-9(2)11(8-14(18)19)10-5-6-12-13(7-10)17(4)15(20)16(12)3/h5-9H,1-4H3,(H,18,19)/b11-8+
InChIKeyKMKHNZUYMOVSLB-DHZHZOJOSA-N
XLogP2.00
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid (CID 82124114) is (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid is CC(C)/C(=C\C(=O)O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid?
The InChIKey is KMKHNZUYMOVSLB-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)11(8-14(18)19)10-5-6-12-13(7-10)17(4)15(20)16(12)3/h5-9H,1-4H3,(H,18,19)/b11-8+.
What are the key properties of (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid?
(E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 82124114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).