4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid

C12H14N2O6 — CID 81204138

IUPAC4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c15-7-9-6-13(3-4-20-9)10-2-1-8(12(16)17)5-11(10)14(18)19/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyHFABAGBMNWNMHP-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.49
Rot. Bonds4

About 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid

4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid (PubChem CID 81204138) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
PubChem CID81204138
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c15-7-9-6-13(3-4-20-9)10-2-1-8(12(16)17)5-11(10)14(18)19/h1-2,5,9,15H,3-4,6-7H2,(H,16,17)
InChIKeyHFABAGBMNWNMHP-UHFFFAOYSA-N
XLogP0.49
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
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'}

Analyze 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
CID 104720129
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
1-[3-chloro-4-[2-(hydroxymethyl)morpholin-4-yl]phenyl]ethanone
CID 81204973
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
[4-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)morpholin-2-yl]methanol
CID 81209113
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
[4-(2,3-difluoro-6-nitrophenyl)morpholin-2-yl]methanol
CID 81219753
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
2-[2-(hydroxymethyl)morpholin-4-yl]-5-sulfamoylbenzoic acid
CID 81195386

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid (CID 81204138) is 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid is O=C(O)c1ccc(N2CCOC(CO)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid?
The InChIKey is HFABAGBMNWNMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-7-9-6-13(3-4-20-9)10-2-1-8(12(16)17)5-11(10)14(18)19/h1-2,5,9,15H,3-4,6-7H2,(H,16,17).
What are the key properties of 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid?
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid has a molecular weight of 282.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 81204138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).