3-aminobenzoic acid;1H-benzimidazol-2-amine

C14H14N4O2 — CID 23298600

IUPAC3-aminobenzoic acid;1H-benzimidazol-2-amine
SMILESNc1cccc(C(=O)O)c1.Nc1nc2ccccc2[nH]1
InChIInChI=1S/C7H7N3.C7H7NO2/c8-7-9-5-3-1-2-4-6(5)10-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,8,9,10);1-4H,8H2,(H,9,10)
InChIKeyBEXVGGOIAYKBNR-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.11
Rot. Bonds1

About 3-aminobenzoic acid;1H-benzimidazol-2-amine

3-aminobenzoic acid;1H-benzimidazol-2-amine (PubChem CID 23298600) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-aminobenzoic acid;1H-benzimidazol-2-amine.

Molecular Properties

Compound Name3-aminobenzoic acid;1H-benzimidazol-2-amine
PubChem CID23298600
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-aminobenzoic acid;1H-benzimidazol-2-amine
SMILESNc1cccc(C(=O)O)c1.Nc1nc2ccccc2[nH]1
InChIInChI=1S/C7H7N3.C7H7NO2/c8-7-9-5-3-1-2-4-6(5)10-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,8,9,10);1-4H,8H2,(H,9,10)
InChIKeyBEXVGGOIAYKBNR-UHFFFAOYSA-N
XLogP2.11
TPSA118.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;1H-benzimidazol-2-amine?
The IUPAC name of 3-aminobenzoic acid;1H-benzimidazol-2-amine (CID 23298600) is 3-aminobenzoic acid;1H-benzimidazol-2-amine.
What is the SMILES notation for 3-aminobenzoic acid;1H-benzimidazol-2-amine?
The canonical SMILES for 3-aminobenzoic acid;1H-benzimidazol-2-amine is Nc1cccc(C(=O)O)c1.Nc1nc2ccccc2[nH]1.
What is the InChIKey of 3-aminobenzoic acid;1H-benzimidazol-2-amine?
The InChIKey is BEXVGGOIAYKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3.C7H7NO2/c8-7-9-5-3-1-2-4-6(5)10-7;8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H3,8,9,10);1-4H,8H2,(H,9,10).
What are the key properties of 3-aminobenzoic acid;1H-benzimidazol-2-amine?
3-aminobenzoic acid;1H-benzimidazol-2-amine has a molecular weight of 270.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;1H-benzimidazol-2-amine is sourced from PubChem (CID 23298600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).