N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide

C12H16N2O5 — CID 171883148

IUPACN-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-8(15)13-6-5-11(16)12(17)9-3-2-4-10(7-9)14(18)19/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,13,15)
InChIKeyNRSMKJKEZRDIKH-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.52
Rot. Bonds6

About N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide

N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide (PubChem CID 171883148) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide.

Molecular Properties

Compound NameN-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
PubChem CID171883148
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-8(15)13-6-5-11(16)12(17)9-3-2-4-10(7-9)14(18)19/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,13,15)
InChIKeyNRSMKJKEZRDIKH-UHFFFAOYSA-N
XLogP0.52
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.52
H-Bond Donors ≤ 53
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

N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883105
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide?
The IUPAC name of N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide (CID 171883148) is N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide.
What is the SMILES notation for N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide?
The canonical SMILES for N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide?
The InChIKey is NRSMKJKEZRDIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(15)13-6-5-11(16)12(17)9-3-2-4-10(7-9)14(18)19/h2-4,7,11-12,16-17H,5-6H2,1H3,(H,13,15).
What are the key properties of N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide?
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide is sourced from PubChem (CID 171883148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).