2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid

C13H16N2O7 — CID 171883966

IUPAC2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H16N2O7/c1-7(16)14-5-4-11(17)12(18)9-3-2-8(15(21)22)6-10(9)13(19)20/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16)(H,19,20)
InChIKeyUQQHBAIPOHFUMM-UHFFFAOYSA-N
MW312.28 g/mol
LogP0.21
Rot. Bonds7

About 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid

2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid (PubChem CID 171883966) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
PubChem CID171883966
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
SMILESCC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H16N2O7/c1-7(16)14-5-4-11(17)12(18)9-3-2-8(15(21)22)6-10(9)13(19)20/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16)(H,19,20)
InChIKeyUQQHBAIPOHFUMM-UHFFFAOYSA-N
XLogP0.21
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 50.21
H-Bond Donors ≤ 54
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

methyl 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884011
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
N-[4-(2-chloro-5-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883486
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
N-[4-(5-amino-2-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883433
2-(4-chloro-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171894716
2-(4-bromo-1,2-dihydroxybutyl)-4-nitrobenzoic acid
CID 171892925
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
CID 170837330
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
4-(4-acetamido-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171883626

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid (CID 171883966) is 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid is CC(=O)NCCC(O)C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid?
The InChIKey is UQQHBAIPOHFUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-7(16)14-5-4-11(17)12(18)9-3-2-8(15(21)22)6-10(9)13(19)20/h2-3,6,11-12,17-18H,4-5H2,1H3,(H,14,16)(H,19,20).
What are the key properties of 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid?
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid has a molecular weight of 312.28 g/mol, XLogP of 0.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid is sourced from PubChem (CID 171883966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).