N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide

C12H17N3O5 — CID 171883433

IUPACN-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(13)2-3-10(9)15(19)20/h2-3,6,11-12,17-18H,4-5,13H2,1H3,(H,14,16)
InChIKeyNELXFVZIIBHNTF-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.10
Rot. Bonds6

About N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide

N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide (PubChem CID 171883433) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
PubChem CID171883433
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(13)2-3-10(9)15(19)20/h2-3,6,11-12,17-18H,4-5,13H2,1H3,(H,14,16)
InChIKeyNELXFVZIIBHNTF-UHFFFAOYSA-N
XLogP0.10
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

tert-butyl N-[3-(5-amino-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832499
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
(2R)-2-amino-2-(5-amino-2-nitrophenyl)ethanol
CID 130648335
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide (CID 171883433) is N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
The InChIKey is NELXFVZIIBHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-7(16)14-5-4-11(17)12(18)9-6-8(13)2-3-10(9)15(19)20/h2-3,6,11-12,17-18H,4-5,13H2,1H3,(H,14,16).
What are the key properties of N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide?
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide has a molecular weight of 283.28 g/mol, XLogP of 0.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).