1H-1,4-benzodiazepine;hydrochloride

C9H9ClN2 — CID 23317235

IUPAC1H-1,4-benzodiazepine;hydrochloride
SMILESC1=CNc2ccccc2C=N1.Cl
InChIInChI=1S/C9H8N2.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-7,11H;1H
InChIKeyFZJLREPRIOUQQO-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.42
Rot. Bonds

About 1H-1,4-benzodiazepine;hydrochloride

1H-1,4-benzodiazepine;hydrochloride (PubChem CID 23317235) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 1H-1,4-benzodiazepine;hydrochloride.

Molecular Properties

Compound Name1H-1,4-benzodiazepine;hydrochloride
PubChem CID23317235
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name1H-1,4-benzodiazepine;hydrochloride
SMILESC1=CNc2ccccc2C=N1.Cl
InChIInChI=1S/C9H8N2.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-7,11H;1H
InChIKeyFZJLREPRIOUQQO-UHFFFAOYSA-N
XLogP2.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1H-1,4-benzodiazepine;phosphoric acid
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CID 21443984
1H-1,4-benzodiazepin-7-ol
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CID 175327614
1H-1,4-benzodiazepin-7-ylcarbamic acid
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CID 19388528
1H-pyrazin-2-ylidenemethanone
CID 87556736
4H-1,4-benzothiazine
CID 12805862
2-(1H-1,4-benzodiazepin-3-yl)-1,3,4-thiadiazole
CID 136647544
1,4-dihydroquinoline;hydrochloride
CID 70537011
2-(1H-1,4-benzodiazepin-2-yl)-2-phenylacetaldehyde
CID 175050447

Frequently Asked Questions

What is the IUPAC name of 1H-1,4-benzodiazepine;hydrochloride?
The IUPAC name of 1H-1,4-benzodiazepine;hydrochloride (CID 23317235) is 1H-1,4-benzodiazepine;hydrochloride.
What is the SMILES notation for 1H-1,4-benzodiazepine;hydrochloride?
The canonical SMILES for 1H-1,4-benzodiazepine;hydrochloride is C1=CNc2ccccc2C=N1.Cl.
What is the InChIKey of 1H-1,4-benzodiazepine;hydrochloride?
The InChIKey is FZJLREPRIOUQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2.ClH/c1-2-4-9-8(3-1)7-10-5-6-11-9;/h1-7,11H;1H.
What are the key properties of 1H-1,4-benzodiazepine;hydrochloride?
1H-1,4-benzodiazepine;hydrochloride has a molecular weight of 180.64 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,4-benzodiazepine;hydrochloride is sourced from PubChem (CID 23317235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).