1-[4-(diethylamino)-2-nitrophenyl]ethanone

C12H16N2O3 — CID 46769566

IUPAC1-[4-(diethylamino)-2-nitrophenyl]ethanone
SMILESCCN(CC)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-4-13(5-2)10-6-7-11(9(3)15)12(8-10)14(16)17/h6-8H,4-5H2,1-3H3
InChIKeyXHICYQCDSDNTNN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-(diethylamino)-2-nitrophenyl]ethanone

1-[4-(diethylamino)-2-nitrophenyl]ethanone (PubChem CID 46769566) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-nitrophenyl]ethanone
PubChem CID46769566
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-[4-(diethylamino)-2-nitrophenyl]ethanone
SMILESCCN(CC)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-4-13(5-2)10-6-7-11(9(3)15)12(8-10)14(16)17/h6-8H,4-5H2,1-3H3
InChIKeyXHICYQCDSDNTNN-UHFFFAOYSA-N
XLogP2.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.64
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

1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-[4-[methyl(pyridin-2-ylmethyl)amino]-2-nitrophenyl]ethanone
CID 104529552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(diethylamino)-2-nitrophenyl]ethanone (CID 46769566) is 1-[4-(diethylamino)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(diethylamino)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(diethylamino)-2-nitrophenyl]ethanone is CCN(CC)c1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(diethylamino)-2-nitrophenyl]ethanone?
The InChIKey is XHICYQCDSDNTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-13(5-2)10-6-7-11(9(3)15)12(8-10)14(16)17/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-[4-(diethylamino)-2-nitrophenyl]ethanone?
1-[4-(diethylamino)-2-nitrophenyl]ethanone has a molecular weight of 236.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-nitrophenyl]ethanone is sourced from PubChem (CID 46769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).