N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide

C7H9NO2 — CID 123791545

IUPACN-(4-methyl-3-oxopent-4-en-2-ylidene)formamide
SMILESC=C(C)C(=O)/C(C)=N/C=O
InChIInChI=1S/C7H9NO2/c1-5(2)7(10)6(3)8-4-9/h4H,1H2,2-3H3/b8-6+
InChIKeyMTWNQWUTMLEOMT-SOFGYWHQSA-N
MW139.15 g/mol
LogP0.75
Rot. Bonds3

About N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide

N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide (PubChem CID 123791545) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide.

Molecular Properties

Compound NameN-(4-methyl-3-oxopent-4-en-2-ylidene)formamide
PubChem CID123791545
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC NameN-(4-methyl-3-oxopent-4-en-2-ylidene)formamide
SMILESC=C(C)C(=O)/C(C)=N/C=O
InChIInChI=1S/C7H9NO2/c1-5(2)7(10)6(3)8-4-9/h4H,1H2,2-3H3/b8-6+
InChIKeyMTWNQWUTMLEOMT-SOFGYWHQSA-N
XLogP0.75
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-1,3-dioxopent-4-en-2-ylidene)formamide
CID 53930908
(4-Methyl-3-oxopent-4-en-2-ylidene)urea
CID 57027379

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide?
The IUPAC name of N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide (CID 123791545) is N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide.
What is the SMILES notation for N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide?
The canonical SMILES for N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide is C=C(C)C(=O)/C(C)=N/C=O.
What is the InChIKey of N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide?
The InChIKey is MTWNQWUTMLEOMT-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9NO2/c1-5(2)7(10)6(3)8-4-9/h4H,1H2,2-3H3/b8-6+.
What are the key properties of N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide?
N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide has a molecular weight of 139.15 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-oxopent-4-en-2-ylidene)formamide is sourced from PubChem (CID 123791545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).