1,2-benzodiazepine-2,4-diamine

C9H10N4 — CID 87956542

IUPAC1,2-benzodiazepine-2,4-diamine
SMILESNC1=CN(N)N=c2ccccc2=C1
InChIInChI=1S/C9H10N4/c10-8-5-7-3-1-2-4-9(7)12-13(11)6-8/h1-6H,10-11H2
InChIKeyHJNIWRHXOYDNTN-UHFFFAOYSA-N
MW174.21 g/mol
LogP-1.01
Rot. Bonds

About 1,2-benzodiazepine-2,4-diamine

1,2-benzodiazepine-2,4-diamine (PubChem CID 87956542) has the molecular formula C9H10N4 and a molecular weight of 174.21 g/mol. Its IUPAC name is 1,2-benzodiazepine-2,4-diamine.

Molecular Properties

Compound Name1,2-benzodiazepine-2,4-diamine
PubChem CID87956542
Molecular FormulaC9H10N4
Molecular Weight174.21 g/mol
Exact Mass174.09
IUPAC Name1,2-benzodiazepine-2,4-diamine
SMILESNC1=CN(N)N=c2ccccc2=C1
InChIInChI=1S/C9H10N4/c10-8-5-7-3-1-2-4-9(7)12-13(11)6-8/h1-6H,10-11H2
InChIKeyHJNIWRHXOYDNTN-UHFFFAOYSA-N
XLogP-1.01
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.21
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzodiazepine-2,4-diamine?
The IUPAC name of 1,2-benzodiazepine-2,4-diamine (CID 87956542) is 1,2-benzodiazepine-2,4-diamine.
What is the SMILES notation for 1,2-benzodiazepine-2,4-diamine?
The canonical SMILES for 1,2-benzodiazepine-2,4-diamine is NC1=CN(N)N=c2ccccc2=C1.
What is the InChIKey of 1,2-benzodiazepine-2,4-diamine?
The InChIKey is HJNIWRHXOYDNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4/c10-8-5-7-3-1-2-4-9(7)12-13(11)6-8/h1-6H,10-11H2.
What are the key properties of 1,2-benzodiazepine-2,4-diamine?
1,2-benzodiazepine-2,4-diamine has a molecular weight of 174.21 g/mol, XLogP of -1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzodiazepine-2,4-diamine is sourced from PubChem (CID 87956542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).