2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid

C16H13N5O2 — CID 50907686

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CNc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13N5O2/c22-15(23)9-5-6-12-13(7-9)19-14(18-12)8-17-16-20-10-3-1-2-4-11(10)21-16/h1-7H,8H2,(H,18,19)(H,22,23)(H2,17,20,21)
InChIKeySISWUSTXHFAQOU-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.75
Rot. Bonds4

About 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid

2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 50907686) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID50907686
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CNc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H13N5O2/c22-15(23)9-5-6-12-13(7-9)19-14(18-12)8-17-16-20-10-3-1-2-4-11(10)21-16/h1-7H,8H2,(H,18,19)(H,22,23)(H2,17,20,21)
InChIKeySISWUSTXHFAQOU-UHFFFAOYSA-N
XLogP2.75
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid (CID 50907686) is 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CNc3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is SISWUSTXHFAQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-15(23)9-5-6-12-13(7-9)19-14(18-12)8-17-16-20-10-3-1-2-4-11(10)21-16/h1-7H,8H2,(H,18,19)(H,22,23)(H2,17,20,21).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid?
2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylamino)methyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 50907686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).