methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate

C8H9ClO2 — CID 164926116

IUPACmethyl 6-chlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1Cl
InChIInChI=1S/C8H9ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3H2,1H3
InChIKeyYFGBKDXGKLLIBW-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.00
Rot. Bonds1

About methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate

methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate (PubChem CID 164926116) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-chlorocyclohexa-1,5-diene-1-carboxylate
PubChem CID164926116
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Namemethyl 6-chlorocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCCC=C1Cl
InChIInChI=1S/C8H9ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3H2,1H3
InChIKeyYFGBKDXGKLLIBW-UHFFFAOYSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-Cyclohexadiene-1-carboxylic acid, methyl ester
CID 12149736
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
methyl (2E)-2-(1-chloroethenyl)-3-ethenyl-4-(trifluoromethyl)penta-2,4-dienoate
CID 145138682
Methyl 6-chloro-5-fluorocyclohexa-1,5-diene-1-carboxylate
CID 153603872
methyl (Z)-5-chloro-2-(1-fluoroethenyl)hex-2-enoate
CID 156300815
Propan-2-yl 5-chloro-6-fluoro-4-methoxycyclohexa-1,5-diene-1-carboxylate
CID 163657771
dimethyl (E,4Z)-4-(1-chloroheptylidene)pent-2-enedioate
CID 101500753
(+/-)-Methyl 2-chloro-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 129752624
Lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate
CID 134833557
methyl (2E)-4-methyl-2-(2-oxoethenyl)penta-2,4-dienoate
CID 134893328
dimethyl (E,4E)-4-(1-chloroheptylidene)pent-2-enedioate
CID 135001432
5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
CID 135001814

Frequently Asked Questions

What is the IUPAC name of methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate (CID 164926116) is methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCCC=C1Cl.
What is the InChIKey of methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is YFGBKDXGKLLIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-11-8(10)6-4-2-3-5-7(6)9/h4-5H,2-3H2,1H3.
What are the key properties of methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate?
methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 172.61 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chlorocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 164926116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).