7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine

C11H12N2 — CID 163257036

IUPAC7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine
SMILESC1=CC[C@@H](C2=CCC=NC=N2)C=C1
InChIInChI=1S/C11H12N2/c1-2-5-10(6-3-1)11-7-4-8-12-9-13-11/h1-3,5,7-10H,4,6H2/t10-/m0/s1
InChIKeyNPKFOVYEAWHSOC-JTQLQIEISA-N
MW172.23 g/mol
LogP2.51
Rot. Bonds1

About 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine

7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine (PubChem CID 163257036) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine.

Molecular Properties

Compound Name7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine
PubChem CID163257036
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine
SMILESC1=CC[C@@H](C2=CCC=NC=N2)C=C1
InChIInChI=1S/C11H12N2/c1-2-5-10(6-3-1)11-7-4-8-12-9-13-11/h1-3,5,7-10H,4,6H2/t10-/m0/s1
InChIKeyNPKFOVYEAWHSOC-JTQLQIEISA-N
XLogP2.51
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Methyl-4a,5-dihydroquinazoline
CID 68309690
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
5a,6-dihydro-5H-1,4-benzodiazepine
CID 89351753
4-(2-Methylpropyl)-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 90984881
3,5-Diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,8,10,12,14-heptaen-4-amine
CID 91299821
(4R)-6-cyclohexa-2,4-dien-1-yl-4-methyl-3,4-dihydropyridine
CID 121358712
3-ethyl-7-methyl-3H-azepine
CID 123360919
5-Methyl-4a,5-dihydroquinazoline
CID 143058984
2-cyclohexa-2,4-dien-1-yl-4H-imidazole
CID 144560923
(4E)-4-[(2Z)-penta-2,4-dienylidene]-5,6-dihydro-1,3-diazepine
CID 145081932
4a,5-Dihydroquinazoline
CID 154536518
(4E,6S)-6-iodo-4-prop-2-enylidene-5,6-dihydro-1,3-diazepine
CID 154971496

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine?
The IUPAC name of 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine (CID 163257036) is 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine.
What is the SMILES notation for 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine?
The canonical SMILES for 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine is C1=CC[C@@H](C2=CCC=NC=N2)C=C1.
What is the InChIKey of 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine?
The InChIKey is NPKFOVYEAWHSOC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12N2/c1-2-5-10(6-3-1)11-7-4-8-12-9-13-11/h1-3,5,7-10H,4,6H2/t10-/m0/s1.
What are the key properties of 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine?
7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine has a molecular weight of 172.23 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-cyclohexa-2,4-dien-1-yl]-5H-1,3-diazepine is sourced from PubChem (CID 163257036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).