1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone

C13H18N2O5 — CID 171891152

IUPAC1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
SMILESCNCCC(O)C(O)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(16)9-3-4-10(11(7-9)15(19)20)13(18)12(17)5-6-14-2/h3-4,7,12-14,17-18H,5-6H2,1-2H3
InChIKeyJYNKBZDNVBDRDQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.80
Rot. Bonds7

About 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone

1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone (PubChem CID 171891152) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
PubChem CID171891152
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
SMILESCNCCC(O)C(O)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-8(16)9-3-4-10(11(7-9)15(19)20)13(18)12(17)5-6-14-2/h3-4,7,12-14,17-18H,5-6H2,1-2H3
InChIKeyJYNKBZDNVBDRDQ-UHFFFAOYSA-N
XLogP0.80
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889360
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
3-(4-acetyl-2-nitrophenyl)-2,3-dihydroxypropanamide
CID 171869098
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone (CID 171891152) is 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone is CNCCC(O)C(O)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone?
The InChIKey is JYNKBZDNVBDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)9-3-4-10(11(7-9)15(19)20)13(18)12(17)5-6-14-2/h3-4,7,12-14,17-18H,5-6H2,1-2H3.
What are the key properties of 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone?
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone has a molecular weight of 282.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone is sourced from PubChem (CID 171891152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).