(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate

C16H14N2O2 — CID 18847497

IUPAC(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C16H14N2O2/c1-10-5-11(2)7-13(6-10)20-16(19)12-3-4-14-15(8-12)18-9-17-14/h3-9H,1-2H3,(H,17,18)
InChIKeyOHSCTYOCWCZMPU-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.40
Rot. Bonds2

About (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate

(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate (PubChem CID 18847497) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
PubChem CID18847497
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C16H14N2O2/c1-10-5-11(2)7-13(6-10)20-16(19)12-3-4-14-15(8-12)18-9-17-14/h3-9H,1-2H3,(H,17,18)
InChIKeyOHSCTYOCWCZMPU-UHFFFAOYSA-N
XLogP3.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-(3,5-dimethylanilino)-1-oxopropan-2-yl] 3H-benzimidazole-5-carboxylate
CID 23943852
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
3-methoxypropyl 3H-benzimidazole-5-carboxylate
CID 126834067
(4-nitro-1H-pyrrol-2-yl) 3H-benzimidazole-5-carboxylate
CID 67638416
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
CID 101239642
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175
phosphonooxymethyl 3H-benzimidazole-5-carboxylate
CID 176653374
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
N-[(2-methylpropan-2-yl)oxy]-3H-benzimidazole-5-carboxamide
CID 82725393
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate (CID 18847497) is (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate is Cc1cc(C)cc(OC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate?
The InChIKey is OHSCTYOCWCZMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-5-11(2)7-13(6-10)20-16(19)12-3-4-14-15(8-12)18-9-17-14/h3-9H,1-2H3,(H,17,18).
What are the key properties of (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate?
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 18847497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).