1,4-benzodiazepin-4-amine

C9H9N3 — CID 69060669

IUPAC1,4-benzodiazepin-4-amine
SMILESNN1C=CN=c2ccccc2=C1
InChIInChI=1S/C9H9N3/c10-12-6-5-11-9-4-2-1-3-8(9)7-12/h1-7H,10H2
InChIKeyFOHUXUVMSKPQEM-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.30
Rot. Bonds

About 1,4-benzodiazepin-4-amine

1,4-benzodiazepin-4-amine (PubChem CID 69060669) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1,4-benzodiazepin-4-amine.

Molecular Properties

Compound Name1,4-benzodiazepin-4-amine
PubChem CID69060669
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1,4-benzodiazepin-4-amine
SMILESNN1C=CN=c2ccccc2=C1
InChIInChI=1S/C9H9N3/c10-12-6-5-11-9-4-2-1-3-8(9)7-12/h1-7H,10H2
InChIKeyFOHUXUVMSKPQEM-UHFFFAOYSA-N
XLogP-0.30
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodiazepin-4-amine?
The IUPAC name of 1,4-benzodiazepin-4-amine (CID 69060669) is 1,4-benzodiazepin-4-amine.
What is the SMILES notation for 1,4-benzodiazepin-4-amine?
The canonical SMILES for 1,4-benzodiazepin-4-amine is NN1C=CN=c2ccccc2=C1.
What is the InChIKey of 1,4-benzodiazepin-4-amine?
The InChIKey is FOHUXUVMSKPQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-12-6-5-11-9-4-2-1-3-8(9)7-12/h1-7H,10H2.
What are the key properties of 1,4-benzodiazepin-4-amine?
1,4-benzodiazepin-4-amine has a molecular weight of 159.19 g/mol, XLogP of -0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepin-4-amine is sourced from PubChem (CID 69060669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).