2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene

C9H13ClO — CID 142915949

IUPAC2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene
SMILESCCC1=C(Cl)C=C(OC)CC1
InChIInChI=1S/C9H13ClO/c1-3-7-4-5-8(11-2)6-9(7)10/h6H,3-5H2,1-2H3
InChIKeyFYLUFWKBFYWCOK-UHFFFAOYSA-N
MW172.66 g/mol
LogP3.21
Rot. Bonds2

About 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene

2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene (PubChem CID 142915949) has the molecular formula C9H13ClO and a molecular weight of 172.66 g/mol. Its IUPAC name is 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene
PubChem CID142915949
Molecular FormulaC9H13ClO
Molecular Weight172.66 g/mol
Exact Mass172.07
IUPAC Name2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene
SMILESCCC1=C(Cl)C=C(OC)CC1
InChIInChI=1S/C9H13ClO/c1-3-7-4-5-8(11-2)6-9(7)10/h6H,3-5H2,1-2H3
InChIKeyFYLUFWKBFYWCOK-UHFFFAOYSA-N
XLogP3.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-dichloro-1-ethylcyclohexa-1,3-diene
CID 19096890
1-chloro-4-methoxy-2-methylcyclohexa-1,3-diene
CID 130216991
2-chloro-1-ethylcyclohexa-1,3-diene
CID 66608212
2-bromo-5-methoxycyclohexa-1,5-dien-1-ol
CID 147072342
3-methoxy(213C)cyclohex-2-en-1-one
CID 11789224
1-methoxy-5-methylcyclohepta-1,4-diene
CID 143950123
5-methoxy-6,7-dihydro-1H-indene
CID 57039017
(5-methoxycyclohexa-1,5-dien-1-yl)oxy-trimethylsilane
CID 13416647
3-methoxy-N-methylcyclohex-2-en-1-imine
CID 13217914
(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol
CID 90961704
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
(2E,6E,8Z)-8-ethylidene-3,6-dimethoxy-N-methylcycloocta-2,6-dien-1-imine
CID 143025790

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene (CID 142915949) is 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene is CCC1=C(Cl)C=C(OC)CC1.
What is the InChIKey of 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene?
The InChIKey is FYLUFWKBFYWCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO/c1-3-7-4-5-8(11-2)6-9(7)10/h6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene?
2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene has a molecular weight of 172.66 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethyl-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 142915949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).