N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide

C12H14N2O4 — CID 90125553

IUPACN-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
SMILESCC(=O)N(C(=O)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(2)12(16)13(9(3)15)10-5-4-6-11(7-10)14(17)18/h4-8H,1-3H3
InChIKeyVSZAVEIQFIWGIA-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.13
Rot. Bonds3

About N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide

N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide (PubChem CID 90125553) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
PubChem CID90125553
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC NameN-acetyl-2-methyl-N-(3-nitrophenyl)propanamide
SMILESCC(=O)N(C(=O)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O4/c1-8(2)12(16)13(9(3)15)10-5-4-6-11(7-10)14(17)18/h4-8H,1-3H3
InChIKeyVSZAVEIQFIWGIA-UHFFFAOYSA-N
XLogP2.13
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
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

N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-[N-(2-methylpropyl)-3-nitroanilino]acetic acid
CID 63064488
N,N-dichloro-3-nitroaniline
CID 119097534
4-(3-nitro-N-propan-2-ylanilino)butanoic acid
CID 54925929
N-tert-butyl-N-(3-nitrophenyl)formamide
CID 3270613
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
(2R)-2-(N-ethyl-3-nitroanilino)butanoic acid
CID 100521914
1-(3-methylphenyl)-1-(3-nitrophenyl)urea
CID 175036473
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
N-methyl-N-(3-nitrophenyl)butanamide
CID 12033690
2-methoxy-N-methyl-N-(3-nitrophenyl)acetamide
CID 140995398
N,N-dimethyl-2-(3-nitrophenyl)sulfonylpropanamide
CID 118665816

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide?
The IUPAC name of N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide (CID 90125553) is N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide?
The canonical SMILES for N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide is CC(=O)N(C(=O)C(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide?
The InChIKey is VSZAVEIQFIWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(2)12(16)13(9(3)15)10-5-4-6-11(7-10)14(17)18/h4-8H,1-3H3.
What are the key properties of N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide?
N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide has a molecular weight of 250.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-methyl-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 90125553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).