5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine

C11H11ClN2 — CID 123969056

IUPAC5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine
SMILESClC1=CN=CNC(C2=CCCC=C2)=C1
InChIInChI=1S/C11H11ClN2/c12-10-6-11(14-8-13-7-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,13,14)
InChIKeyFQKBOJNHSWLVQX-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.86
Rot. Bonds1

About 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine

5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine (PubChem CID 123969056) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine.

Molecular Properties

Compound Name5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine
PubChem CID123969056
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine
SMILESClC1=CN=CNC(C2=CCCC=C2)=C1
InChIInChI=1S/C11H11ClN2/c12-10-6-11(14-8-13-7-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,13,14)
InChIKeyFQKBOJNHSWLVQX-UHFFFAOYSA-N
XLogP2.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 18925113
Cyclopentaquinazoline
CID 87106084
1H-Cyclohepta[d]pyrimidine
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1,6-Dihydropyrido[2,3-g]quinazoline
CID 88708143
1,4,6,7-Tetrahydroquinazoline
CID 91013130
6-Cyclohepta-1,6-dien-1-yl-1,4-dihydropyrimidin-4-amine
CID 117792001
N-[(1E)-3-chloropenta-1,3-dienyl]-N'-[(1E)-2-[(dimethylamino)methyl]penta-1,3-dienyl]methanimidamide
CID 123255426
N-[(1Z,3E)-1-amino-2-methylhexa-1,3,5-trien-3-yl]-N'-methylmethanimidamide
CID 129288826
2H-2,4-benzodiazepine;hydrochloride
CID 140374922
1,7-Dihydroquinazoline
CID 142336195
1,5-Dihydroquinazoline
CID 142336208
1,7-Dihydroquinazoline;ethane
CID 142336209

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine?
The IUPAC name of 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine (CID 123969056) is 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine.
What is the SMILES notation for 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine?
The canonical SMILES for 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine is ClC1=CN=CNC(C2=CCCC=C2)=C1.
What is the InChIKey of 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine?
The InChIKey is FQKBOJNHSWLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-10-6-11(14-8-13-7-10)9-4-2-1-3-5-9/h2,4-8H,1,3H2,(H,13,14).
What are the key properties of 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine?
5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine has a molecular weight of 206.68 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-cyclohexa-1,5-dien-1-yl-1H-1,3-diazepine is sourced from PubChem (CID 123969056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).