2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane

C18H27Cl2NO — CID 142251758

IUPAC2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane
SMILESCC.CC.CC1=CC(=O)c2ccc(Cl)cc2CC1.[H]/N=C/CCl
InChIInChI=1S/C12H11ClO.C2H4ClN.2C2H6/c1-8-2-3-9-7-10(13)4-5-11(9)12(14)6-8;3-1-2-4;2*1-2/h4-7H,2-3H2,1H3;2,4H,1H2;2*1-2H3/b;4-2+;;
InChIKeyKTTXHIZSDZTGHN-COTLNTOLSA-N
MW344.33 g/mol
LogP6.34
Rot. Bonds1

About 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane

2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane (PubChem CID 142251758) has the molecular formula C18H27Cl2NO and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane.

Molecular Properties

Compound Name2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane
PubChem CID142251758
Molecular FormulaC18H27Cl2NO
Molecular Weight344.33 g/mol
Exact Mass343.15
IUPAC Name2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane
SMILESCC.CC.CC1=CC(=O)c2ccc(Cl)cc2CC1.[H]/N=C/CCl
InChIInChI=1S/C12H11ClO.C2H4ClN.2C2H6/c1-8-2-3-9-7-10(13)4-5-11(9)12(14)6-8;3-1-2-4;2*1-2/h4-7H,2-3H2,1H3;2,4H,1H2;2*1-2H3/b;4-2+;;
InChIKeyKTTXHIZSDZTGHN-COTLNTOLSA-N
XLogP6.34
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.33
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;ethane
CID 142278146
7-methyl-8,9-dihydrobenzo[7]annulen-5-one
CID 25023067
2-bromoethanimine;2-chloro-5,7-dimethyl-8,9-dihydro-5H-benzo[7]annulene;prop-1-yne
CID 142155320
1,8-dichloro-3-(chloromethyl)-4-methyl-5,6-dihydro-2-benzazocine
CID 123235689
7-(3-iminopropyl)-8,9-dihydrobenzo[7]annulen-5-one
CID 142252038
6-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 84619132
6-chloro-2,2-dimethyl-3,4-dihydronaphthalen-1-one
CID 14957672
5,13-dichlorotricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 46177135
13-chloro-5-methyl-2-methylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 18715337
6-chloro-2-(ethylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84624500
14-chloro-4-azatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaen-2-one
CID 142002139
12-chloro-5-(2-ethoxy-2-oxoethyl)-4-methyl-2-oxo-4-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaene-6-carboxylic acid
CID 13325932

Frequently Asked Questions

What is the IUPAC name of 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane?
The IUPAC name of 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane (CID 142251758) is 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane.
What is the SMILES notation for 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane?
The canonical SMILES for 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane is CC.CC.CC1=CC(=O)c2ccc(Cl)cc2CC1.[H]/N=C/CCl.
What is the InChIKey of 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane?
The InChIKey is KTTXHIZSDZTGHN-COTLNTOLSA-N. The full InChI is InChI=1S/C12H11ClO.C2H4ClN.2C2H6/c1-8-2-3-9-7-10(13)4-5-11(9)12(14)6-8;3-1-2-4;2*1-2/h4-7H,2-3H2,1H3;2,4H,1H2;2*1-2H3/b;4-2+;;.
What are the key properties of 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane?
2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane has a molecular weight of 344.33 g/mol, XLogP of 6.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethanimine;2-chloro-7-methyl-8,9-dihydrobenzo[7]annulen-5-one;ethane is sourced from PubChem (CID 142251758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).