methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate

C9H11ClO2 — CID 139918334

IUPACmethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=C(Cl)CC1
InChIInChI=1S/C9H11ClO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3
InChIKeyZYDZOMZISMHGSK-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.39
Rot. Bonds1

About methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate

methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139918334) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139918334
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Namemethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(C)C=C(Cl)CC1
InChIInChI=1S/C9H11ClO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3
InChIKeyZYDZOMZISMHGSK-UHFFFAOYSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Butyl-6-chloro-pyran-2-one
CID 13615449
Methyl cyclohexa-1,3-diene-1-carboxylate
CID 12616847
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
Ethyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918299
Methyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918305
Tert-butyl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918336
Propan-2-yl 4-chloro-2-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylate
CID 139918340
Methyl 2-fluorocyclohexa-1,3-diene-1-carboxylate
CID 144284106
Methyl 3-fluorocyclohexa-1,3-diene-1-carboxylate
CID 175844051
Dimethyl 4-ethenylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 14791450
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
Hokidwncozoqop-ghxnofrvsa-
CID 15642723

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate (CID 139918334) is methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(C)C=C(Cl)CC1.
What is the InChIKey of methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is ZYDZOMZISMHGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 186.64 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139918334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).