sodium 1-methylbenzimidazole-2-carboxylate

C9H7N2NaO2 — CID 131637939

IUPACsodium 1-methylbenzimidazole-2-carboxylate
SMILESCn1c(C(=O)[O-])nc2ccccc21.[Na+]
InChIInChI=1S/C9H8N2O2.Na/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13;/h2-5H,1H3,(H,12,13);/q;+1/p-1
InChIKeyRGAQOUZWLPAPHM-UHFFFAOYSA-M
MW198.16 g/mol
LogP-3.06
Rot. Bonds1

About sodium 1-methylbenzimidazole-2-carboxylate

sodium 1-methylbenzimidazole-2-carboxylate (PubChem CID 131637939) has the molecular formula C9H7N2NaO2 and a molecular weight of 198.16 g/mol. Its IUPAC name is sodium 1-methylbenzimidazole-2-carboxylate.

Molecular Properties

Compound Namesodium 1-methylbenzimidazole-2-carboxylate
PubChem CID131637939
Molecular FormulaC9H7N2NaO2
Molecular Weight198.16 g/mol
Exact Mass198.04
IUPAC Namesodium 1-methylbenzimidazole-2-carboxylate
SMILESCn1c(C(=O)[O-])nc2ccccc21.[Na+]
InChIInChI=1S/C9H8N2O2.Na/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13;/h2-5H,1H3,(H,12,13);/q;+1/p-1
InChIKeyRGAQOUZWLPAPHM-UHFFFAOYSA-M
XLogP-3.06
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.16
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,1-dimethyl-N-phenylbenzimidazole-2-carboxamide
CID 110469037
sodium 1-cyclopropylbenzimidazole-2-carboxylate
CID 131637596
N-(4-hydroxyphenyl)-1-methylbenzimidazole-2-carboxamide
CID 110469047
(1-methylbenzimidazol-2-yl)-piperidin-1-ylmethanone
CID 110469012
1-(1-methylbenzimidazol-2-yl)pentane-1,3-dione
CID 43114701
copper;1-methyl-2-(methylsulfinylmethyl)benzimidazole;diacetate
CID 134105261
(1-methylbenzimidazol-2-yl)-pyridin-3-ylmethanone
CID 74890600
3-(1-methylbenzimidazol-2-yl)propanoate
CID 7036074
N-(2-hydroxypropyl)-1-methylbenzimidazole-2-carboxamide
CID 110469008
sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
3-methyl-2-(1-methylbenzimidazol-2-yl)but-2-enenitrile
CID 4181267
N-[1-(1-methylbenzimidazol-2-yl)ethylideneamino]benzamide
CID 3968667

Frequently Asked Questions

What is the IUPAC name of sodium 1-methylbenzimidazole-2-carboxylate?
The IUPAC name of sodium 1-methylbenzimidazole-2-carboxylate (CID 131637939) is sodium 1-methylbenzimidazole-2-carboxylate.
What is the SMILES notation for sodium 1-methylbenzimidazole-2-carboxylate?
The canonical SMILES for sodium 1-methylbenzimidazole-2-carboxylate is Cn1c(C(=O)[O-])nc2ccccc21.[Na+].
What is the InChIKey of sodium 1-methylbenzimidazole-2-carboxylate?
The InChIKey is RGAQOUZWLPAPHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O2.Na/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13;/h2-5H,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1-methylbenzimidazole-2-carboxylate?
sodium 1-methylbenzimidazole-2-carboxylate has a molecular weight of 198.16 g/mol, XLogP of -3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methylbenzimidazole-2-carboxylate is sourced from PubChem (CID 131637939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).