1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone

C11H14N2O3 — CID 82101560

IUPAC1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyLMOLSSUFFPRBIE-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.78
Rot. Bonds5

About 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone

1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone (PubChem CID 82101560) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
PubChem CID82101560
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
SMILESCC(C)NCC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3
InChIKeyLMOLSSUFFPRBIE-UHFFFAOYSA-N
XLogP1.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
methyl 1-[[2-(4-nitrophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylate
CID 142715407
4,4,4-trifluoro-1-(4-nitrophenyl)butane-1,3-dione
CID 11065204
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
1-(4-nitrophenyl)-2-pentan-2-yloxyethanone
CID 102982861
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
CID 130354988
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
CID 63700749

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone (CID 82101560) is 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone is CC(C)NCC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone?
The InChIKey is LMOLSSUFFPRBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone?
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone has a molecular weight of 222.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone is sourced from PubChem (CID 82101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).