N-(4-chloro-2-nitrophenyl)-2-oxobutanamide

C10H9ClN2O4 — CID 54214320

IUPACN-(4-chloro-2-nitrophenyl)-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c1-2-9(14)10(15)12-7-4-3-6(11)5-8(7)13(16)17/h3-5H,2H2,1H3,(H,12,15)
InChIKeyPYBUQXMPANUVJW-UHFFFAOYSA-N
MW256.64 g/mol
LogP2.17
Rot. Bonds4

About N-(4-chloro-2-nitrophenyl)-2-oxobutanamide

N-(4-chloro-2-nitrophenyl)-2-oxobutanamide (PubChem CID 54214320) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-oxobutanamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-oxobutanamide
PubChem CID54214320
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O4/c1-2-9(14)10(15)12-7-4-3-6(11)5-8(7)13(16)17/h3-5H,2H2,1H3,(H,12,15)
InChIKeyPYBUQXMPANUVJW-UHFFFAOYSA-N
XLogP2.17
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

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CID 60719107
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
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CID 60837665
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
CID 54411831
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
N-(4-chloro-2-nitrophenyl)ethanesulfonamide
CID 60642818
1-(4-chloro-2-nitrophenyl)-3-dichlorophosphorylurea
CID 91621927
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
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N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
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CID 108807032

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-oxobutanamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-oxobutanamide (CID 54214320) is N-(4-chloro-2-nitrophenyl)-2-oxobutanamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-oxobutanamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-oxobutanamide is CCC(=O)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-oxobutanamide?
The InChIKey is PYBUQXMPANUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c1-2-9(14)10(15)12-7-4-3-6(11)5-8(7)13(16)17/h3-5H,2H2,1H3,(H,12,15).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-oxobutanamide?
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide has a molecular weight of 256.64 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-oxobutanamide is sourced from PubChem (CID 54214320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).