N-(4-methyl-2,3-dioxopentylidene)formamide

C7H9NO3 — CID 123908529

IUPACN-(4-methyl-2,3-dioxopentylidene)formamide
SMILESCC(C)C(=O)C(=O)/C=N/C=O
InChIInChI=1S/C7H9NO3/c1-5(2)7(11)6(10)3-8-4-9/h3-5H,1-2H3/b8-3+
InChIKeyCTHRUHLIFWPQKQ-FPYGCLRLSA-N
MW155.15 g/mol
LogP0.01
Rot. Bonds4

About N-(4-methyl-2,3-dioxopentylidene)formamide

N-(4-methyl-2,3-dioxopentylidene)formamide (PubChem CID 123908529) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is N-(4-methyl-2,3-dioxopentylidene)formamide.

Molecular Properties

Compound NameN-(4-methyl-2,3-dioxopentylidene)formamide
PubChem CID123908529
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC NameN-(4-methyl-2,3-dioxopentylidene)formamide
SMILESCC(C)C(=O)C(=O)/C=N/C=O
InChIInChI=1S/C7H9NO3/c1-5(2)7(11)6(10)3-8-4-9/h3-5H,1-2H3/b8-3+
InChIKeyCTHRUHLIFWPQKQ-FPYGCLRLSA-N
XLogP0.01
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dioxopentylidene)formamide
CID 90748581
2-Methyl-1-methyliminopentan-3-one
CID 91354266

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2,3-dioxopentylidene)formamide?
The IUPAC name of N-(4-methyl-2,3-dioxopentylidene)formamide (CID 123908529) is N-(4-methyl-2,3-dioxopentylidene)formamide.
What is the SMILES notation for N-(4-methyl-2,3-dioxopentylidene)formamide?
The canonical SMILES for N-(4-methyl-2,3-dioxopentylidene)formamide is CC(C)C(=O)C(=O)/C=N/C=O.
What is the InChIKey of N-(4-methyl-2,3-dioxopentylidene)formamide?
The InChIKey is CTHRUHLIFWPQKQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C7H9NO3/c1-5(2)7(11)6(10)3-8-4-9/h3-5H,1-2H3/b8-3+.
What are the key properties of N-(4-methyl-2,3-dioxopentylidene)formamide?
N-(4-methyl-2,3-dioxopentylidene)formamide has a molecular weight of 155.15 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2,3-dioxopentylidene)formamide is sourced from PubChem (CID 123908529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).