3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one

C10H13N3O3 — CID 170496115

IUPAC3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
SMILESCNCCC=Cc1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C10H13N3O3/c1-11-5-3-2-4-8-6-9(13(15)16)7-12-10(8)14/h2,4,6-7,11H,3,5H2,1H3,(H,12,14)
InChIKeyAOYPBCPJAMXOLA-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.91
Rot. Bonds5

About 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one

3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one (PubChem CID 170496115) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
PubChem CID170496115
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
SMILESCNCCC=Cc1cc([N+](=O)[O-])c[nH]c1=O
InChIInChI=1S/C10H13N3O3/c1-11-5-3-2-4-8-6-9(13(15)16)7-12-10(8)14/h2,4,6-7,11H,3,5H2,1H3,(H,12,14)
InChIKeyAOYPBCPJAMXOLA-UHFFFAOYSA-N
XLogP0.91
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160
4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
N-[4-(3-formyl-2-hydroxy-5-nitrophenyl)but-3-enyl]acetamide
CID 170489567
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
3-[(1R)-1-(methylamino)ethyl]-5-nitro-1H-pyridin-2-one
CID 131140729
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one (CID 170496115) is 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one is CNCCC=Cc1cc([N+](=O)[O-])c[nH]c1=O.
What is the InChIKey of 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one?
The InChIKey is AOYPBCPJAMXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-11-5-3-2-4-8-6-9(13(15)16)7-12-10(8)14/h2,4,6-7,11H,3,5H2,1H3,(H,12,14).
What are the key properties of 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one?
3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one has a molecular weight of 223.23 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 170496115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).