2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one

C9H8ClN3O — CID 130005935

IUPAC2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one
SMILESNC1=Nc2ccc(Cl)cc2C(=O)NC1
InChIInChI=1S/C9H8ClN3O/c10-5-1-2-7-6(3-5)9(14)12-4-8(11)13-7/h1-3H,4H2,(H2,11,13)(H,12,14)
InChIKeyZBFVKGYOBSKYTM-UHFFFAOYSA-N
MW209.64 g/mol
LogP1.07
Rot. Bonds

About 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one

2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one (PubChem CID 130005935) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one
PubChem CID130005935
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one
SMILESNC1=Nc2ccc(Cl)cc2C(=O)NC1
InChIInChI=1S/C9H8ClN3O/c10-5-1-2-7-6(3-5)9(14)12-4-8(11)13-7/h1-3H,4H2,(H2,11,13)(H,12,14)
InChIKeyZBFVKGYOBSKYTM-UHFFFAOYSA-N
XLogP1.07
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one?
The IUPAC name of 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one (CID 130005935) is 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one is NC1=Nc2ccc(Cl)cc2C(=O)NC1.
What is the InChIKey of 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one?
The InChIKey is ZBFVKGYOBSKYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-5-1-2-7-6(3-5)9(14)12-4-8(11)13-7/h1-3H,4H2,(H2,11,13)(H,12,14).
What are the key properties of 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one?
2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one has a molecular weight of 209.64 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-chloro-3,4-dihydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 130005935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).