2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone

C11H14N2O4 — CID 82101589

IUPAC2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
SMILESO=C(CNCCCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c14-6-2-5-12-8-11(15)9-3-1-4-10(7-9)13(16)17/h1,3-4,7,12,14H,2,5-6,8H2
InChIKeyIUXGRHZECDWUQQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds7

About 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone

2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone (PubChem CID 82101589) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
PubChem CID82101589
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone
SMILESO=C(CNCCCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4/c14-6-2-5-12-8-11(15)9-3-1-4-10(7-9)13(16)17/h1,3-4,7,12,14H,2,5-6,8H2
InChIKeyIUXGRHZECDWUQQ-UHFFFAOYSA-N
XLogP0.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
1-(3-nitrophenyl)-3-[4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]anilino]propan-1-one
CID 100817189
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322
3-(3-nitroanilino)propan-1-ol
CID 13409919
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
2-[3-hydroxypropyl(propan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 62029393
1-(3-nitrophenyl)hexan-1-one
CID 12026868
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone (CID 82101589) is 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone is O=C(CNCCCO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone?
The InChIKey is IUXGRHZECDWUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c14-6-2-5-12-8-11(15)9-3-1-4-10(7-9)13(16)17/h1,3-4,7,12,14H,2,5-6,8H2.
What are the key properties of 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone?
2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone has a molecular weight of 238.24 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 82101589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).