7-chloro-1H-1,3-diazepine

C5H5ClN2 — CID 123826263

IUPAC7-chloro-1H-1,3-diazepine
SMILESClC1=CC=CN=CN1
InChIInChI=1S/C5H5ClN2/c6-5-2-1-3-7-4-8-5/h1-4H,(H,7,8)
InChIKeyQEMJNZGXGRQZNW-UHFFFAOYSA-N
MW128.56 g/mol
LogP1.21
Rot. Bonds

About 7-chloro-1H-1,3-diazepine

7-chloro-1H-1,3-diazepine (PubChem CID 123826263) has the molecular formula C5H5ClN2 and a molecular weight of 128.56 g/mol. Its IUPAC name is 7-chloro-1H-1,3-diazepine.

Molecular Properties

Compound Name7-chloro-1H-1,3-diazepine
PubChem CID123826263
Molecular FormulaC5H5ClN2
Molecular Weight128.56 g/mol
Exact Mass128.01
IUPAC Name7-chloro-1H-1,3-diazepine
SMILESClC1=CC=CN=CN1
InChIInChI=1S/C5H5ClN2/c6-5-2-1-3-7-4-8-5/h1-4H,(H,7,8)
InChIKeyQEMJNZGXGRQZNW-UHFFFAOYSA-N
XLogP1.21
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.56
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1H-1,3-Diazepine
CID 12312962
2-chloro-1H-1,3-diazepine
CID 67304919
1H-1,3-diazepine;hydrobromide
CID 20542620
1H-1,3-diazepine;hydrochloride
CID 21567637
1H-1,3-diazepin-2-amine
CID 57473077
1H-1,3-diazepin-7-amine
CID 67193485
2-Chloro-1,4-dihydropyrimidine
CID 69180195
4-Chloro-1,4-dihydropyrimidine
CID 123185941
N-[(1Z)-buta-1,3-dienyl]-N'-methylmethanimidamide
CID 123504914
N'-methyl-N-[(Z)-prop-1-enyl]carbamimidoyl chloride
CID 123668040
N-[(1E)-2-chlorobuta-1,3-dienyl]-N'-methylmethanimidamide
CID 124182398
N-[(1E)-buta-1,3-dienyl]-N'-methylmethanimidamide
CID 129022735

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1H-1,3-diazepine?
The IUPAC name of 7-chloro-1H-1,3-diazepine (CID 123826263) is 7-chloro-1H-1,3-diazepine.
What is the SMILES notation for 7-chloro-1H-1,3-diazepine?
The canonical SMILES for 7-chloro-1H-1,3-diazepine is ClC1=CC=CN=CN1.
What is the InChIKey of 7-chloro-1H-1,3-diazepine?
The InChIKey is QEMJNZGXGRQZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2/c6-5-2-1-3-7-4-8-5/h1-4H,(H,7,8).
What are the key properties of 7-chloro-1H-1,3-diazepine?
7-chloro-1H-1,3-diazepine has a molecular weight of 128.56 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1H-1,3-diazepine is sourced from PubChem (CID 123826263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).