5-methyl-4-prop-2-enoylbenzimidazol-2-one

C11H8N2O2 — CID 129140262

IUPAC5-methyl-4-prop-2-enoylbenzimidazol-2-one
SMILESC=CC(=O)c1c(C)ccc2c1=NC(=O)N=2
InChIInChI=1S/C11H8N2O2/c1-3-8(14)9-6(2)4-5-7-10(9)13-11(15)12-7/h3-5H,1H2,2H3
InChIKeyNBXOCDZWMWQXHC-UHFFFAOYSA-N
MW200.20 g/mol
LogP0.74
Rot. Bonds2

About 5-methyl-4-prop-2-enoylbenzimidazol-2-one

5-methyl-4-prop-2-enoylbenzimidazol-2-one (PubChem CID 129140262) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 5-methyl-4-prop-2-enoylbenzimidazol-2-one.

Molecular Properties

Compound Name5-methyl-4-prop-2-enoylbenzimidazol-2-one
PubChem CID129140262
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name5-methyl-4-prop-2-enoylbenzimidazol-2-one
SMILESC=CC(=O)c1c(C)ccc2c1=NC(=O)N=2
InChIInChI=1S/C11H8N2O2/c1-3-8(14)9-6(2)4-5-7-10(9)13-11(15)12-7/h3-5H,1H2,2H3
InChIKeyNBXOCDZWMWQXHC-UHFFFAOYSA-N
XLogP0.74
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methyl-4-prop-2-enoylbenzimidazol-2-one?
The IUPAC name of 5-methyl-4-prop-2-enoylbenzimidazol-2-one (CID 129140262) is 5-methyl-4-prop-2-enoylbenzimidazol-2-one.
What is the SMILES notation for 5-methyl-4-prop-2-enoylbenzimidazol-2-one?
The canonical SMILES for 5-methyl-4-prop-2-enoylbenzimidazol-2-one is C=CC(=O)c1c(C)ccc2c1=NC(=O)N=2.
What is the InChIKey of 5-methyl-4-prop-2-enoylbenzimidazol-2-one?
The InChIKey is NBXOCDZWMWQXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-3-8(14)9-6(2)4-5-7-10(9)13-11(15)12-7/h3-5H,1H2,2H3.
What are the key properties of 5-methyl-4-prop-2-enoylbenzimidazol-2-one?
5-methyl-4-prop-2-enoylbenzimidazol-2-one has a molecular weight of 200.20 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-prop-2-enoylbenzimidazol-2-one is sourced from PubChem (CID 129140262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).