2-hydroxy-4-(nitromethyl)benzoic acid

C8H7NO5 — CID 19879867

IUPAC2-hydroxy-4-(nitromethyl)benzoic acid
SMILESO=C(O)c1ccc(C[N+](=O)[O-])cc1O
InChIInChI=1S/C8H7NO5/c10-7-3-5(4-9(13)14)1-2-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeyDDMLBDRCHPJFAK-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.87
Rot. Bonds3

About 2-hydroxy-4-(nitromethyl)benzoic acid

2-hydroxy-4-(nitromethyl)benzoic acid (PubChem CID 19879867) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2-hydroxy-4-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(nitromethyl)benzoic acid
PubChem CID19879867
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name2-hydroxy-4-(nitromethyl)benzoic acid
SMILESO=C(O)c1ccc(C[N+](=O)[O-])cc1O
InChIInChI=1S/C8H7NO5/c10-7-3-5(4-9(13)14)1-2-6(7)8(11)12/h1-3,10H,4H2,(H,11,12)
InChIKeyDDMLBDRCHPJFAK-UHFFFAOYSA-N
XLogP0.87
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[2-[3-[2-(4-carboxy-3-hydroxyphenyl)ethyl]-5-hydroxyphenyl]ethyl]-2-hydroxybenzoic acid
CID 171715379
4-[2-[4-[2-(4-carboxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715325
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-(4-methylpiperazin-1-yl)-5-(nitromethyl)benzoic acid
CID 174507323
2-hydroxy-4-nitrosulfanylbenzoic acid
CID 22989120
4-butyl-2-hydroxybenzoic acid
CID 14895249
2-hydroxy-4-(propan-2-yloxymethyl)benzoic acid
CID 83884862
4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
CID 174632102
2,4-dihydroxybenzoic acid
CID 1491
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
CID 59448732
4-[2-[3-[2-(3,5-dihydroxyphenyl)ethyl]phenyl]ethyl]-2-hydroxybenzoic acid
CID 171715672
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(nitromethyl)benzoic acid?
The IUPAC name of 2-hydroxy-4-(nitromethyl)benzoic acid (CID 19879867) is 2-hydroxy-4-(nitromethyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(nitromethyl)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(nitromethyl)benzoic acid is O=C(O)c1ccc(C[N+](=O)[O-])cc1O.
What is the InChIKey of 2-hydroxy-4-(nitromethyl)benzoic acid?
The InChIKey is DDMLBDRCHPJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c10-7-3-5(4-9(13)14)1-2-6(7)8(11)12/h1-3,10H,4H2,(H,11,12).
What are the key properties of 2-hydroxy-4-(nitromethyl)benzoic acid?
2-hydroxy-4-(nitromethyl)benzoic acid has a molecular weight of 197.15 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(nitromethyl)benzoic acid is sourced from PubChem (CID 19879867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).