4,5-dimethyl-4H-azepine

C8H11N — CID 91488497

IUPAC4,5-dimethyl-4H-azepine
SMILESCC1=CC=NC=CC1C
InChIInChI=1S/C8H11N/c1-7-3-5-9-6-4-8(7)2/h3-7H,1-2H3
InChIKeyZYVPTKSEPPWZQZ-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.17
Rot. Bonds

About 4,5-dimethyl-4H-azepine

4,5-dimethyl-4H-azepine (PubChem CID 91488497) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4,5-dimethyl-4H-azepine.

Molecular Properties

Compound Name4,5-dimethyl-4H-azepine
PubChem CID91488497
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4,5-dimethyl-4H-azepine
SMILESCC1=CC=NC=CC1C
InChIInChI=1S/C8H11N/c1-7-3-5-9-6-4-8(7)2/h3-7H,1-2H3
InChIKeyZYVPTKSEPPWZQZ-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

carbanide;4-propan-2-yl-2H-pyridin-2-ide;tungsten(2+)
CID 57856127
carbanide;3-propan-2-yl-2H-pyridin-2-ide;tungsten(2+)
CID 57856174
3-propan-2-yl-2H-pyridin-2-ide;rhodium
CID 58126740
4-propan-2-yl-3H-pyridin-3-ide;yttrium
CID 58365304
3-propan-2-yl-2H-pyridin-2-ide;yttrium
CID 58365508
4-propan-2-yl-2H-pyridin-2-ide;yttrium
CID 58441983
4-propan-2-yl-3H-pyridin-3-ide;tungsten
CID 59184812
4-propan-2-yl-2H-pyridin-2-ide;tungsten
CID 59184813
4-methyl-3,4-dihydro-2H-azepine
CID 68099595
3-methyl-3,4-dihydro-2H-azepine
CID 68099596
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
(2E)-N-ethenyl-3,4-dimethylpenta-2,4-dien-1-imine
CID 88915467

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-4H-azepine?
The IUPAC name of 4,5-dimethyl-4H-azepine (CID 91488497) is 4,5-dimethyl-4H-azepine.
What is the SMILES notation for 4,5-dimethyl-4H-azepine?
The canonical SMILES for 4,5-dimethyl-4H-azepine is CC1=CC=NC=CC1C.
What is the InChIKey of 4,5-dimethyl-4H-azepine?
The InChIKey is ZYVPTKSEPPWZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-5-9-6-4-8(7)2/h3-7H,1-2H3.
What are the key properties of 4,5-dimethyl-4H-azepine?
4,5-dimethyl-4H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-4H-azepine is sourced from PubChem (CID 91488497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).