7-(chloromethyl)-3-ethyl-2H-azepine

C9H12ClN — CID 90971402

IUPAC7-(chloromethyl)-3-ethyl-2H-azepine
SMILESCCC1=CC=CC(CCl)=NC1
InChIInChI=1S/C9H12ClN/c1-2-8-4-3-5-9(6-10)11-7-8/h3-5H,2,6-7H2,1H3
InChIKeyCYVDQEGACBKYOH-UHFFFAOYSA-N
MW169.66 g/mol
LogP2.57
Rot. Bonds2

About 7-(chloromethyl)-3-ethyl-2H-azepine

7-(chloromethyl)-3-ethyl-2H-azepine (PubChem CID 90971402) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 7-(chloromethyl)-3-ethyl-2H-azepine.

Molecular Properties

Compound Name7-(chloromethyl)-3-ethyl-2H-azepine
PubChem CID90971402
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name7-(chloromethyl)-3-ethyl-2H-azepine
SMILESCCC1=CC=CC(CCl)=NC1
InChIInChI=1S/C9H12ClN/c1-2-8-4-3-5-9(6-10)11-7-8/h3-5H,2,6-7H2,1H3
InChIKeyCYVDQEGACBKYOH-UHFFFAOYSA-N
XLogP2.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-propylidene-6-(trifluoromethyl)-2H-pyridine
CID 158338900
3,7-dimethyl-2H-azepine
CID 118552740
4,7-dimethyl-2H-azepine
CID 123748953
(3E,5E,7E)-9-chloro-N-ethenyl-4,5,8-trimethylnona-3,5,7-trien-2-imine
CID 143455180
3,7-dimethyl-4-[(Z)-prop-1-enyl]-2H-azepine
CID 144069646
2-chloro-3,5-dimethyl-2H-pyrrole
CID 174943855
6-chloro-7-ethenyl-2H-azepine
CID 175612600
5,7-dimethyl-2H-azepine
CID 143035937
2-chloro-3-propylidene-2H-pyridine
CID 154037196
(3E)-3-chloro-N,5-dimethylhexa-3,5-dien-2-imine
CID 156715493

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3-ethyl-2H-azepine?
The IUPAC name of 7-(chloromethyl)-3-ethyl-2H-azepine (CID 90971402) is 7-(chloromethyl)-3-ethyl-2H-azepine.
What is the SMILES notation for 7-(chloromethyl)-3-ethyl-2H-azepine?
The canonical SMILES for 7-(chloromethyl)-3-ethyl-2H-azepine is CCC1=CC=CC(CCl)=NC1.
What is the InChIKey of 7-(chloromethyl)-3-ethyl-2H-azepine?
The InChIKey is CYVDQEGACBKYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-2-8-4-3-5-9(6-10)11-7-8/h3-5H,2,6-7H2,1H3.
What are the key properties of 7-(chloromethyl)-3-ethyl-2H-azepine?
7-(chloromethyl)-3-ethyl-2H-azepine has a molecular weight of 169.66 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3-ethyl-2H-azepine is sourced from PubChem (CID 90971402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).