methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate

C8H10ClNO2 — CID 163910502

IUPACmethyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(N)C(Cl)=CC1
InChIInChI=1S/C8H10ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h3-5H,2,10H2,1H3
InChIKeyQRQOCQCNMVFARO-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.14
Rot. Bonds1

About methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate

methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate (PubChem CID 163910502) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
PubChem CID163910502
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1C=C(N)C(Cl)=CC1
InChIInChI=1S/C8H10ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h3-5H,2,10H2,1H3
InChIKeyQRQOCQCNMVFARO-UHFFFAOYSA-N
XLogP1.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 149128218
dimethyl cyclohexa-1,5-diene-1,3-dicarboxylate
CID 10584037
methyl 4-(1-aminoethenylamino)cyclohexa-2,4-diene-1-carboxylate
CID 144818971
methyl 4-fluorocyclohex-3-ene-1-carboxylate
CID 14365666
methyl 3-formylcyclobut-2-ene-1-carboxylate
CID 171034915
trans-methyl (1S,2S)-2-(4-aminophenyl)cyclopropane-1-carboxylate
CID 124585525
dimethyl 5-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 158390724
dimethyl (4R,6R)-5-(4-chlorophenyl)-1,1,3,3-tetraoxo-1,3-dithiane-4,6-dicarboxylate
CID 6976360
methyl 4-(2-ethoxyethoxy)-3-methoxycyclohexa-2,4-diene-1-carboxylate
CID 123581536
CID 88581789
CID 88581789
methyl (1S)-4-aminocyclopent-2-ene-1-carboxylate
CID 89349898
methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 146806017

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate (CID 163910502) is methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate is COC(=O)C1C=C(N)C(Cl)=CC1.
What is the InChIKey of methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QRQOCQCNMVFARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h3-5H,2,10H2,1H3.
What are the key properties of methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate?
methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 163910502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).