methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate

C8H9NO3 — CID 70620869

IUPACmethyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(=O)CC=C1
InChIInChI=1S/C8H9NO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-3H,4,9H2,1H3
InChIKeyNAYVRNPVWUAOEK-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.10
Rot. Bonds1

About methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate

methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate (PubChem CID 70620869) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate
PubChem CID70620869
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(N)C(=O)CC=C1
InChIInChI=1S/C8H9NO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-3H,4,9H2,1H3
InChIKeyNAYVRNPVWUAOEK-UHFFFAOYSA-N
XLogP-0.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
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methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
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3-(Methoxycarbonylmethylene)aniline
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Methyl 4-acetyl-5-aminohexa-2,4-dienoate
CID 71409380
methyl (2E,4E)-4-acetyl-5-aminohexa-2,4-dienoate
CID 88134298
Methyl 1-amino-4-methyl-6,7-dihydronaphthalene-2-carboxylate
CID 123727000
Methyl 2-amino-3-methylidenecyclohexa-1,5-diene-1-carboxylate
CID 123811764
methyl (2Z)-3-amino-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
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Propyl 2-aminocyclohexa-1,5-diene-1-carboxylate
CID 143986441

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate (CID 70620869) is methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=C(N)C(=O)CC=C1.
What is the InChIKey of methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NAYVRNPVWUAOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-3H,4,9H2,1H3.
What are the key properties of methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate?
methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 167.16 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-oxocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).