benzene-1,2-diamine;1H-imidazole

C9H12N4 — CID 174792422

IUPACbenzene-1,2-diamine;1H-imidazole
SMILESNc1ccccc1N.c1c[nH]cn1
InChIInChI=1S/C6H8N2.C3H4N2/c7-5-3-1-2-4-6(5)8;1-2-5-3-4-1/h1-4H,7-8H2;1-3H,(H,4,5)
InChIKeyVBVHDSZYVQPUDK-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.26
Rot. Bonds

About benzene-1,2-diamine;1H-imidazole

benzene-1,2-diamine;1H-imidazole (PubChem CID 174792422) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is benzene-1,2-diamine;1H-imidazole.

Molecular Properties

Compound Namebenzene-1,2-diamine;1H-imidazole
PubChem CID174792422
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Namebenzene-1,2-diamine;1H-imidazole
SMILESNc1ccccc1N.c1c[nH]cn1
InChIInChI=1S/C6H8N2.C3H4N2/c7-5-3-1-2-4-6(5)8;1-2-5-3-4-1/h1-4H,7-8H2;1-3H,(H,4,5)
InChIKeyVBVHDSZYVQPUDK-UHFFFAOYSA-N
XLogP1.26
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;1H-imidazole?
The IUPAC name of benzene-1,2-diamine;1H-imidazole (CID 174792422) is benzene-1,2-diamine;1H-imidazole.
What is the SMILES notation for benzene-1,2-diamine;1H-imidazole?
The canonical SMILES for benzene-1,2-diamine;1H-imidazole is Nc1ccccc1N.c1c[nH]cn1.
What is the InChIKey of benzene-1,2-diamine;1H-imidazole?
The InChIKey is VBVHDSZYVQPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.C3H4N2/c7-5-3-1-2-4-6(5)8;1-2-5-3-4-1/h1-4H,7-8H2;1-3H,(H,4,5).
What are the key properties of benzene-1,2-diamine;1H-imidazole?
benzene-1,2-diamine;1H-imidazole has a molecular weight of 176.22 g/mol, XLogP of 1.26, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diamine;1H-imidazole is sourced from PubChem (CID 174792422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).