1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone

C12H16N2O4 — CID 104529568

IUPAC1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
SMILESCCN(CCO)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-13(6-7-15)10-4-5-11(9(2)16)12(8-10)14(17)18/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyNGNPZCBZNOPSCF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.62
Rot. Bonds6

About 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone

1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104529568) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
PubChem CID104529568
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
SMILESCCN(CCO)c1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-13(6-7-15)10-4-5-11(9(2)16)12(8-10)14(17)18/h4-5,8,15H,3,6-7H2,1-2H3
InChIKeyNGNPZCBZNOPSCF-UHFFFAOYSA-N
XLogP1.62
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
CID 57034784
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
4-[ethyl(2-methylpropyl)amino]-2-nitrobenzoic acid
CID 113419617
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone (CID 104529568) is 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone is CCN(CCO)c1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is NGNPZCBZNOPSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-13(6-7-15)10-4-5-11(9(2)16)12(8-10)14(17)18/h4-5,8,15H,3,6-7H2,1-2H3.
What are the key properties of 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone?
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 252.27 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104529568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).