N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide

C12H14N2O4 — CID 54867131

IUPACN-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(15)6-12(16)13-9(2)10-4-3-5-11(7-10)14(17)18/h3-5,7,9H,6H2,1-2H3,(H,13,16)
InChIKeyNKMLTJASGGTDJW-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.75
Rot. Bonds5

About N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide

N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide (PubChem CID 54867131) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
PubChem CID54867131
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(15)6-12(16)13-9(2)10-4-3-5-11(7-10)14(17)18/h3-5,7,9H,6H2,1-2H3,(H,13,16)
InChIKeyNKMLTJASGGTDJW-UHFFFAOYSA-N
XLogP1.75
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778556
2-(1-aminocyclopentyl)-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 64684273
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
4-(4-ethylphenyl)-N-[1-(3-nitrophenyl)ethyl]-4-oxobutanamide
CID 55924542
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-[1-(3-acetamidophenyl)ethyl]-3-oxobutanamide
CID 54880254
5-bromo-N-[1-(3-nitrophenyl)ethyl]thiophene-3-carboxamide
CID 47267855
2-amino-3-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 60927746

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide (CID 54867131) is N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide?
The InChIKey is NKMLTJASGGTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)6-12(16)13-9(2)10-4-3-5-11(7-10)14(17)18/h3-5,7,9H,6H2,1-2H3,(H,13,16).
What are the key properties of N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide?
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide has a molecular weight of 250.25 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 54867131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).