butanedioic acid;2,4-dimethyl-1H-benzimidazole

C13H16N2O4 — CID 159349051

IUPACbutanedioic acid;2,4-dimethyl-1H-benzimidazole
SMILESCc1nc2c(C)cccc2[nH]1.O=C(O)CCC(=O)O
InChIInChI=1S/C9H10N2.C4H6O4/c1-6-4-3-5-8-9(6)11-7(2)10-8;5-3(6)1-2-4(7)8/h3-5H,1-2H3,(H,10,11);1-2H2,(H,5,6)(H,7,8)
InChIKeyLHCCUWYNUPVQON-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.12
Rot. Bonds3

About butanedioic acid;2,4-dimethyl-1H-benzimidazole

butanedioic acid;2,4-dimethyl-1H-benzimidazole (PubChem CID 159349051) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is butanedioic acid;2,4-dimethyl-1H-benzimidazole.

Molecular Properties

Compound Namebutanedioic acid;2,4-dimethyl-1H-benzimidazole
PubChem CID159349051
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namebutanedioic acid;2,4-dimethyl-1H-benzimidazole
SMILESCc1nc2c(C)cccc2[nH]1.O=C(O)CCC(=O)O
InChIInChI=1S/C9H10N2.C4H6O4/c1-6-4-3-5-8-9(6)11-7(2)10-8;5-3(6)1-2-4(7)8/h3-5H,1-2H3,(H,10,11);1-2H2,(H,5,6)(H,7,8)
InChIKeyLHCCUWYNUPVQON-UHFFFAOYSA-N
XLogP2.12
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methyl-1H-benzimidazol-4-yl)methyl acetate
CID 58897321
ethyl 2-methyl-1H-benzimidazole-4-carboxylate
CID 18680979
2-(2-methyl-1H-benzimidazol-4-yl)acetaldehyde
CID 83874207
4-(4-methyl-1H-benzimidazol-2-yl)-1H-imidazole-5-carboxylic acid
CID 136991636
4-(2-methyl-3H-benzimidazol-5-yl)-4-oxobutanoic acid
CID 82052609
2-benzyl-4-methyl-1H-benzimidazole
CID 12948781
2-methyl-N-phenyl-1H-benzimidazole-4-carboxamide
CID 110701067
2-(chloromethyl)-4-methyl-1H-benzimidazole
CID 12953834
2-[methyl-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]amino]propanoic acid
CID 119358657
2-methyl-1H-benzimidazole-4-carbaldehyde;dihydrochloride
CID 174788493
ethyl 2-[(4-methyl-1H-benzimidazol-2-yl)sulfanyl]acetate
CID 71296297
4-methyl-1H-benzimidazol-2-amine;trihydrate;trihydrochloride
CID 141030572

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2,4-dimethyl-1H-benzimidazole?
The IUPAC name of butanedioic acid;2,4-dimethyl-1H-benzimidazole (CID 159349051) is butanedioic acid;2,4-dimethyl-1H-benzimidazole.
What is the SMILES notation for butanedioic acid;2,4-dimethyl-1H-benzimidazole?
The canonical SMILES for butanedioic acid;2,4-dimethyl-1H-benzimidazole is Cc1nc2c(C)cccc2[nH]1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,4-dimethyl-1H-benzimidazole?
The InChIKey is LHCCUWYNUPVQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C4H6O4/c1-6-4-3-5-8-9(6)11-7(2)10-8;5-3(6)1-2-4(7)8/h3-5H,1-2H3,(H,10,11);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2,4-dimethyl-1H-benzimidazole?
butanedioic acid;2,4-dimethyl-1H-benzimidazole has a molecular weight of 264.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,4-dimethyl-1H-benzimidazole is sourced from PubChem (CID 159349051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).