1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone

C11H14N2O4 — CID 104613534

IUPAC1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(15)10-7-9(12(2)5-6-14)3-4-11(10)13(16)17/h3-4,7,14H,5-6H2,1-2H3
InChIKeyCOJDHSOZFIQYAO-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.23
Rot. Bonds5

About 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone

1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone (PubChem CID 104613534) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
PubChem CID104613534
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(N(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(15)10-7-9(12(2)5-6-14)3-4-11(10)13(16)17/h3-4,7,14H,5-6H2,1-2H3
InChIKeyCOJDHSOZFIQYAO-UHFFFAOYSA-N
XLogP1.23
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.23
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-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
1-[4-[methyl(pentyl)amino]-2-nitrophenyl]ethanone
CID 104529539
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655
1-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-nitrophenyl]ethanone
CID 104613559
1-[5-[butyl(ethyl)amino]-2-nitrophenyl]ethanone
CID 104613480
2-[3-acetyl-N-(cyanomethyl)-4-nitroanilino]acetonitrile
CID 113433123
1-[5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104613603
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
1-[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-nitrophenyl]ethanone
CID 104613484
4-(N,3-dimethyl-4-nitroanilino)butanoic acid
CID 43436076
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
CID 133439107
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone (CID 104613534) is 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone is CC(=O)c1cc(N(C)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone?
The InChIKey is COJDHSOZFIQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(15)10-7-9(12(2)5-6-14)3-4-11(10)13(16)17/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone?
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone has a molecular weight of 238.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).