2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride

C11H12ClN3O — CID 139892878

IUPAC2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride
SMILESCl.NC(=O)CC1=CC=C2C=CC=NN=C2C1
InChIInChI=1S/C11H11N3O.ClH/c12-11(15)7-8-3-4-9-2-1-5-13-14-10(9)6-8;/h1-5H,6-7H2,(H2,12,15);1H
InChIKeyHGBPCRRKNDBUBL-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.54
Rot. Bonds2

About 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride

2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride (PubChem CID 139892878) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride
PubChem CID139892878
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride
SMILESCl.NC(=O)CC1=CC=C2C=CC=NN=C2C1
InChIInChI=1S/C11H11N3O.ClH/c12-11(15)7-8-3-4-9-2-1-5-13-14-10(9)6-8;/h1-5H,6-7H2,(H2,12,15);1H
InChIKeyHGBPCRRKNDBUBL-UHFFFAOYSA-N
XLogP1.54
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9H-1,2-benzodiazepine-8-carboxamide
CID 70280937
4-Cyclohexa-1,3-dien-1-yl-4-iminobutanamide
CID 90949307
2-(9H-1,2-benzodiazepin-8-yl)acetamide
CID 139892877
9H-1,2-benzodiazepine-8-carboxamide;hydrochloride
CID 145851706
4H-pyrido[3,4-c]azepine-3-carboxamide
CID 177701824

Frequently Asked Questions

What is the IUPAC name of 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride?
The IUPAC name of 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride (CID 139892878) is 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride is Cl.NC(=O)CC1=CC=C2C=CC=NN=C2C1.
What is the InChIKey of 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride?
The InChIKey is HGBPCRRKNDBUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.ClH/c12-11(15)7-8-3-4-9-2-1-5-13-14-10(9)6-8;/h1-5H,6-7H2,(H2,12,15);1H.
What are the key properties of 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride?
2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride has a molecular weight of 237.69 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-1,2-benzodiazepin-8-yl)acetamide;hydrochloride is sourced from PubChem (CID 139892878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).