1,4-benzodiazepin-9-one;hydrochloride

C9H7ClN2O — CID 67581180

IUPAC1,4-benzodiazepin-9-one;hydrochloride
SMILESCl.O=c1cccc2cnccnc1-2
InChIInChI=1S/C9H6N2O.ClH/c12-8-3-1-2-7-6-10-4-5-11-9(7)8;/h1-6H;1H
InChIKeyCPIOVMFZPWSMAC-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.36
Rot. Bonds

About 1,4-benzodiazepin-9-one;hydrochloride

1,4-benzodiazepin-9-one;hydrochloride (PubChem CID 67581180) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 1,4-benzodiazepin-9-one;hydrochloride.

Molecular Properties

Compound Name1,4-benzodiazepin-9-one;hydrochloride
PubChem CID67581180
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name1,4-benzodiazepin-9-one;hydrochloride
SMILESCl.O=c1cccc2cnccnc1-2
InChIInChI=1S/C9H6N2O.ClH/c12-8-3-1-2-7-6-10-4-5-11-9(7)8;/h1-6H;1H
InChIKeyCPIOVMFZPWSMAC-UHFFFAOYSA-N
XLogP1.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-benzodiazepin-9-one;hydrochloride?
The IUPAC name of 1,4-benzodiazepin-9-one;hydrochloride (CID 67581180) is 1,4-benzodiazepin-9-one;hydrochloride.
What is the SMILES notation for 1,4-benzodiazepin-9-one;hydrochloride?
The canonical SMILES for 1,4-benzodiazepin-9-one;hydrochloride is Cl.O=c1cccc2cnccnc1-2.
What is the InChIKey of 1,4-benzodiazepin-9-one;hydrochloride?
The InChIKey is CPIOVMFZPWSMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O.ClH/c12-8-3-1-2-7-6-10-4-5-11-9(7)8;/h1-6H;1H.
What are the key properties of 1,4-benzodiazepin-9-one;hydrochloride?
1,4-benzodiazepin-9-one;hydrochloride has a molecular weight of 194.62 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-benzodiazepin-9-one;hydrochloride is sourced from PubChem (CID 67581180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).