1H-1,4-benzodiazepin-2-amine

C9H9N3 — CID 21390578

IUPAC1H-1,4-benzodiazepin-2-amine
SMILESNC1=CN=Cc2ccccc2N1
InChIInChI=1S/C9H9N3/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,12H,10H2
InChIKeySFXZVEKHZPHJTH-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.29
Rot. Bonds

About 1H-1,4-benzodiazepin-2-amine

1H-1,4-benzodiazepin-2-amine (PubChem CID 21390578) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name1H-1,4-benzodiazepin-2-amine
PubChem CID21390578
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name1H-1,4-benzodiazepin-2-amine
SMILESNC1=CN=Cc2ccccc2N1
InChIInChI=1S/C9H9N3/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,12H,10H2
InChIKeySFXZVEKHZPHJTH-UHFFFAOYSA-N
XLogP1.29
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepin-2-amine?
The IUPAC name of 1H-1,4-benzodiazepin-2-amine (CID 21390578) is 1H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 1H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 1H-1,4-benzodiazepin-2-amine is NC1=CN=Cc2ccccc2N1.
What is the InChIKey of 1H-1,4-benzodiazepin-2-amine?
The InChIKey is SFXZVEKHZPHJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c10-9-6-11-5-7-3-1-2-4-8(7)12-9/h1-6,12H,10H2.
What are the key properties of 1H-1,4-benzodiazepin-2-amine?
1H-1,4-benzodiazepin-2-amine has a molecular weight of 159.19 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 21390578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).