methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate

C9H11NO2 — CID 66758734

IUPACmethyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=CC=C(N)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-4,6H,5,10H2,1H3
InChIKeyWRHAEFHGMCETEX-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds1

About methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate

methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate (PubChem CID 66758734) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
PubChem CID66758734
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
SMILESCOC(=O)C=C1C=CC=C(N)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-4,6H,5,10H2,1H3
InChIKeyWRHAEFHGMCETEX-UHFFFAOYSA-N
XLogP0.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (Z)-3-amino-5-methylhex-2-enoate
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methyl (2E)-2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
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Methyl 2-(3-aminocyclohexa-2,4-dien-1-ylidene)acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate?
The IUPAC name of methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate (CID 66758734) is methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate?
The canonical SMILES for methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate is COC(=O)C=C1C=CC=C(N)C1.
What is the InChIKey of methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate?
The InChIKey is WRHAEFHGMCETEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2-4,6H,5,10H2,1H3.
What are the key properties of methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate?
methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate has a molecular weight of 165.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate is sourced from PubChem (CID 66758734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).