methyl 2-[(methylideneamino)methylidene]pent-3-enoate

C8H11NO2 — CID 123258767

IUPACmethyl 2-[(methylideneamino)methylidene]pent-3-enoate
SMILESC=NC=C(C=CC)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-5-7(6-9-2)8(10)11-3/h4-6H,2H2,1,3H3
InChIKeyKGZIZQWLFHWSFG-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-[(methylideneamino)methylidene]pent-3-enoate

methyl 2-[(methylideneamino)methylidene]pent-3-enoate (PubChem CID 123258767) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 2-[(methylideneamino)methylidene]pent-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(methylideneamino)methylidene]pent-3-enoate
PubChem CID123258767
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 2-[(methylideneamino)methylidene]pent-3-enoate
SMILESC=NC=C(C=CC)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-4-5-7(6-9-2)8(10)11-3/h4-6H,2H2,1,3H3
InChIKeyKGZIZQWLFHWSFG-UHFFFAOYSA-N
XLogP1.32
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2Z)-2-[chloro-(methylideneamino)methylidene]-4-fluoropent-3-enoate
CID 169866780
Methyl 2-methoxy-3H-azepine-6-carboxylate
CID 13225919
Methyl 2-methoxy-3H-azepine-5-carboxylate
CID 13225920
methyl 1-methyl-2H-pyridine-5-carboxylate
CID 45090135
Methyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
CID 54374048
Dimethyl 4-(dimethylaminomethylidene)pent-2-enedioate
CID 54448914
ethyl 2H-pyridin-2-ide-5-carboxylate;tungsten
CID 57855547
methyl 6-methyl-4H-pyridin-4-ide-3-carboxylate;rutherfordium
CID 59876406
ethyl (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienoate
CID 88557202
dimethyl (E,4Z)-4-(dimethylaminomethylidene)pent-2-enedioate
CID 88619896
methyl (2E)-2-[(methylideneamino)methylidene]but-3-enoate
CID 89609693
N-[(1E)-2-ethoxycarbonylbuta-1,3-dienyl]methanimine oxide
CID 89668914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(methylideneamino)methylidene]pent-3-enoate?
The IUPAC name of methyl 2-[(methylideneamino)methylidene]pent-3-enoate (CID 123258767) is methyl 2-[(methylideneamino)methylidene]pent-3-enoate.
What is the SMILES notation for methyl 2-[(methylideneamino)methylidene]pent-3-enoate?
The canonical SMILES for methyl 2-[(methylideneamino)methylidene]pent-3-enoate is C=NC=C(C=CC)C(=O)OC.
What is the InChIKey of methyl 2-[(methylideneamino)methylidene]pent-3-enoate?
The InChIKey is KGZIZQWLFHWSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-4-5-7(6-9-2)8(10)11-3/h4-6H,2H2,1,3H3.
What are the key properties of methyl 2-[(methylideneamino)methylidene]pent-3-enoate?
methyl 2-[(methylideneamino)methylidene]pent-3-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(methylideneamino)methylidene]pent-3-enoate is sourced from PubChem (CID 123258767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).