3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one

C9H9ClN2O3 — CID 170499502

IUPAC3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C=CCCCl
InChIInChI=1S/C9H9ClN2O3/c10-4-2-1-3-7-5-8(12(14)15)6-11-9(7)13/h1,3,5-6H,2,4H2,(H,11,13)
InChIKeyQWWHRFBNZJGHBD-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.93
Rot. Bonds4

About 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one

3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one (PubChem CID 170499502) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
PubChem CID170499502
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])cc1C=CCCCl
InChIInChI=1S/C9H9ClN2O3/c10-4-2-1-3-7-5-8(12(14)15)6-11-9(7)13/h1,3,5-6H,2,4H2,(H,11,13)
InChIKeyQWWHRFBNZJGHBD-UHFFFAOYSA-N
XLogP1.93
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
CID 170496115
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
2-(5-nitro-2-oxo-1H-pyridin-3-yl)acetic acid
CID 83814946
2-(4-chlorobut-1-enyl)-4-fluoro-6-nitrophenol
CID 170499805
3-iodo-5-nitro-1H-pyridin-2-one
CID 11780423
3-(dihydroxymethyl)-5-nitro-1H-pyridin-2-one
CID 118586009
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
3-[(1S)-1-aminopropyl]-5-nitro-1H-pyridin-2-one
CID 130644884
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one?
The IUPAC name of 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one (CID 170499502) is 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one.
What is the SMILES notation for 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one?
The canonical SMILES for 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])cc1C=CCCCl.
What is the InChIKey of 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one?
The InChIKey is QWWHRFBNZJGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-4-2-1-3-7-5-8(12(14)15)6-11-9(7)13/h1,3,5-6H,2,4H2,(H,11,13).
What are the key properties of 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one?
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one has a molecular weight of 228.63 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 170499502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).