2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid

C16H15N7O2 — CID 168602752

IUPAC2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N7O2/c17-15(18)23-16(19)20-10-4-1-8(2-5-10)13-21-11-6-3-9(14(24)25)7-12(11)22-13/h1-7H,(H,21,22)(H,24,25)(H6,17,18,19,20,23)
InChIKeyMKMXXJQCAGTPDZ-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.15
Rot. Bonds3

About 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 168602752) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID168602752
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESNC(N)=N/C(N)=N/c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N7O2/c17-15(18)23-16(19)20-10-4-1-8(2-5-10)13-21-11-6-3-9(14(24)25)7-12(11)22-13/h1-7H,(H,21,22)(H,24,25)(H6,17,18,19,20,23)
InChIKeyMKMXXJQCAGTPDZ-UHFFFAOYSA-N
XLogP1.15
TPSA168.76 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.15
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 168602752) is 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid is NC(N)=N/C(N)=N/c1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is MKMXXJQCAGTPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c17-15(18)23-16(19)20-10-4-1-8(2-5-10)13-21-11-6-3-9(14(24)25)7-12(11)22-13/h1-7H,(H,21,22)(H,24,25)(H6,17,18,19,20,23).
What are the key properties of 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 168602752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).