1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one

C16H13N3O2 — CID 175051231

IUPAC1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one
SMILESCc1ccc2oc(=O)ncc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C9H7NO2.C7H6N2/c1-6-2-3-8-7(4-6)5-10-9(11)12-8;1-2-4-7-6(3-1)8-5-9-7/h2-5H,1H3;1-5H,(H,8,9)
InChIKeyUWEAAQUSMPSBJO-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.06
Rot. Bonds

About 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one

1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one (PubChem CID 175051231) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one
PubChem CID175051231
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one
SMILESCc1ccc2oc(=O)ncc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/C9H7NO2.C7H6N2/c1-6-2-3-8-7(4-6)5-10-9(11)12-8;1-2-4-7-6(3-1)8-5-9-7/h2-5H,1H3;1-5H,(H,8,9)
InChIKeyUWEAAQUSMPSBJO-UHFFFAOYSA-N
XLogP3.06
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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disilver;1H-benzimidazole
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bis(1H-benzimidazole);hydrate
CID 23293238
bis(1H-benzimidazole);hydrochloride
CID 163717509
1H-benzimidazole;manganese
CID 158140840
1H-benzimidazole;zinc
CID 162235320
1H-benzimidazole;ethane;molecular hydrogen
CID 142113314
acetylene;bis(1H-benzimidazole)
CID 143659644
calcium;1H-benzimidazole;hydride
CID 174891856
6-amino-1,3-benzoxazin-2-one
CID 57419146
1,3-benzoxazin-2-one;hydrochloride
CID 70077294
1H-benzimidazole;propane;hydroiodide
CID 172791937

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one?
The IUPAC name of 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one (CID 175051231) is 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one.
What is the SMILES notation for 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one?
The canonical SMILES for 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one is Cc1ccc2oc(=O)ncc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one?
The InChIKey is UWEAAQUSMPSBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C7H6N2/c1-6-2-3-8-7(4-6)5-10-9(11)12-8;1-2-4-7-6(3-1)8-5-9-7/h2-5H,1H3;1-5H,(H,8,9).
What are the key properties of 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one?
1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one has a molecular weight of 279.30 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;6-methyl-1,3-benzoxazin-2-one is sourced from PubChem (CID 175051231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).