2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid

C10H11N5O2 — CID 174481598

IUPAC2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
SMILESNC(N)=NC(C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H11N5O2/c11-10(12)15-8(9(16)17)5-1-2-6-7(3-5)14-4-13-6/h1-4,8H,(H,13,14)(H,16,17)(H4,11,12,15)
InChIKeyQXAXXZWKKVHEOJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.04
Rot. Bonds3

About 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid

2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid (PubChem CID 174481598) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
PubChem CID174481598
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid
SMILESNC(N)=NC(C(=O)O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C10H11N5O2/c11-10(12)15-8(9(16)17)5-1-2-6-7(3-5)14-4-13-6/h1-4,8H,(H,13,14)(H,16,17)(H4,11,12,15)
InChIKeyQXAXXZWKKVHEOJ-UHFFFAOYSA-N
XLogP-0.04
TPSA130.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3H-benzimidazol-5-yl)-2-chloroacetic acid
CID 83533661
2-[amino(3H-benzimidazol-5-yl)methyl]-3-methylbutanoic acid
CID 116945219
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
CID 163537798
1,3-bis(3H-benzimidazol-5-yl)-1,3-dibromopropan-2-one
CID 22163885
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
2,3-diamino-3-(3H-benzimidazol-5-yl)propan-1-ol
CID 116942422
2-(3H-benzimidazol-5-yl)-2-cyclohexylacetic acid
CID 82500032
3-(3H-benzimidazol-5-yl)-3-pyrimidin-2-ylpropanoic acid
CID 116834074
3H-benzimidazol-5-amine;2,5-diamino-5-oxopentanoic acid
CID 174902670
3-(3H-benzimidazol-5-yl)-3-(1H-pyrrol-3-yl)propanoic acid
CID 116834105
ethyl 2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetate
CID 116914274

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid (CID 174481598) is 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid is NC(N)=NC(C(=O)O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid?
The InChIKey is QXAXXZWKKVHEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c11-10(12)15-8(9(16)17)5-1-2-6-7(3-5)14-4-13-6/h1-4,8H,(H,13,14)(H,16,17)(H4,11,12,15).
What are the key properties of 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid?
2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid has a molecular weight of 233.23 g/mol, XLogP of -0.04, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-2-(diaminomethylideneamino)acetic acid is sourced from PubChem (CID 174481598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).