N-[(2S)-1,4-dioxobutan-2-yl]formamide

C5H7NO3 — CID 173345036

IUPACN-[(2S)-1,4-dioxobutan-2-yl]formamide
SMILESO=CC[C@@H](C=O)NC=O
InChIInChI=1S/C5H7NO3/c7-2-1-5(3-8)6-4-9/h2-5H,1H2,(H,6,9)/t5-/m0/s1
InChIKeyMHWWJMZZWZXXMD-YFKPBYRVSA-N
MW129.11 g/mol
LogP-1.11
Rot. Bonds5

About N-[(2S)-1,4-dioxobutan-2-yl]formamide

N-[(2S)-1,4-dioxobutan-2-yl]formamide (PubChem CID 173345036) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is N-[(2S)-1,4-dioxobutan-2-yl]formamide.

Molecular Properties

Compound NameN-[(2S)-1,4-dioxobutan-2-yl]formamide
PubChem CID173345036
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC NameN-[(2S)-1,4-dioxobutan-2-yl]formamide
SMILESO=CC[C@@H](C=O)NC=O
InChIInChI=1S/C5H7NO3/c7-2-1-5(3-8)6-4-9/h2-5H,1H2,(H,6,9)/t5-/m0/s1
InChIKeyMHWWJMZZWZXXMD-YFKPBYRVSA-N
XLogP-1.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfanyl-1-oxobutan-2-yl)formamide
CID 78202361
N-hexa-1,5-dien-3-ylformamide
CID 90777860
N-(1-oxo-4-phenylbutan-2-yl)formamide
CID 72648475
N-[1-(4-methylcyclohexa-2,4-dien-1-yl)-3-oxopropan-2-yl]formamide
CID 145135062
(2S,4S)-2-ethyl-4-formamido-N-methyl-5-oxopentanamide
CID 166157030
N-(4-methyl-1-oxodecan-2-yl)formamide
CID 166695285
N-[(2S)-1,4-dioxobutan-2-yl]hexadecane-1-sulfonamide
CID 173342125
2-cyclopropylbutanedial
CID 141171977
N-(5,5,5-trifluoropent-1-en-3-yl)formamide
CID 118052165
N-(1-formamido-2-hydroxyethyl)formamide
CID 174444023
N-(4-formamidopentan-2-yl)formamide
CID 174912100
azane;3,3-dichloropropanal
CID 88605523

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The IUPAC name of N-[(2S)-1,4-dioxobutan-2-yl]formamide (CID 173345036) is N-[(2S)-1,4-dioxobutan-2-yl]formamide.
What is the SMILES notation for N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The canonical SMILES for N-[(2S)-1,4-dioxobutan-2-yl]formamide is O=CC[C@@H](C=O)NC=O.
What is the InChIKey of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
The InChIKey is MHWWJMZZWZXXMD-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H7NO3/c7-2-1-5(3-8)6-4-9/h2-5H,1H2,(H,6,9)/t5-/m0/s1.
What are the key properties of N-[(2S)-1,4-dioxobutan-2-yl]formamide?
N-[(2S)-1,4-dioxobutan-2-yl]formamide has a molecular weight of 129.11 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,4-dioxobutan-2-yl]formamide is sourced from PubChem (CID 173345036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).