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

C8H10ClNO2 — CID 163597275

IUPACmethyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C(N)=CCC1
InChIInChI=1S/C8H10ClNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h4H,2-3,10H2,1H3
InChIKeyGUNOVZXLZVVOPB-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.29
Rot. Bonds1

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

methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate (PubChem CID 163597275) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate
PubChem CID163597275
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Namemethyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Cl)C(N)=CCC1
InChIInChI=1S/C8H10ClNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h4H,2-3,10H2,1H3
InChIKeyGUNOVZXLZVVOPB-UHFFFAOYSA-N
XLogP1.29
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 ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-amino-4-chlorocyclohexa-2,4-diene-1-carboxylate
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methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol
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hexamethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),4,9(14),11,15(20),17-hexaene-4,5,11,12,17,18-hexacarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate (CID 163597275) is methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(Cl)C(N)=CCC1.
What is the InChIKey of methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate?
The InChIKey is GUNOVZXLZVVOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h4H,2-3,10H2,1H3.
What are the key properties of methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate?
methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate has a molecular weight of 187.63 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 163597275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).