methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate

C9H11NO2 — CID 5367342

IUPACmethyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)N)C=C1
InChIInChI=1S/C9H11NO2/c1-6(10)7-3-4-8(5-7)9(11)12-2/h3-5H,10H2,1-2H3/b7-6+
InChIKeyHWZJOIHOXNOXAY-VOTSOKGWSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds1

About methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate

methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate (PubChem CID 5367342) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate
PubChem CID5367342
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=C/C(=C(\C)N)C=C1
InChIInChI=1S/C9H11NO2/c1-6(10)7-3-4-8(5-7)9(11)12-2/h3-5H,10H2,1-2H3/b7-6+
InChIKeyHWZJOIHOXNOXAY-VOTSOKGWSA-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

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Related Compounds

ethyl (E,2Z)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 12101946
Methyl 2-amino-5-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 142819048
Methyl 4-amino-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 71445290
ethyl (Z,2E)-2-(1-aminoethylidene)-5-oxohex-3-enoate
CID 135009610
methyl (2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 2779399
Methyl 2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5238904
methyl (E,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 5709080
methyl (E,2E)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 6394593
methyl (3Z)-2-(aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 44717428
methyl (Z,2Z)-2-(1-aminoethylidene)-6,6,6-trifluoro-5-oxohex-3-enoate
CID 98087472
1,3-Cyclopentadiene-1,3-dicarboxylic acid, 5-(1-aminoethylidene)-2-methyl-, dimethyl ester
CID 5374413
1,4-Cyclopentadiene-1-carboxylic acid, 3-[1-(dimethylamino)ethylidene]-, methyl ester
CID 5375316

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate?
The IUPAC name of methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate (CID 5367342) is methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate is COC(=O)C1=C/C(=C(\C)N)C=C1.
What is the InChIKey of methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate?
The InChIKey is HWZJOIHOXNOXAY-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6(10)7-3-4-8(5-7)9(11)12-2/h3-5H,10H2,1-2H3/b7-6+.
What are the key properties of methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate?
methyl (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate 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 (3E)-3-(1-aminoethylidene)cyclopenta-1,4-diene-1-carboxylate is sourced from PubChem (CID 5367342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).