ethane;2-hydroxy-4-nitrobenzoic acid

C9H11NO5 — CID 143615987

IUPACethane;2-hydroxy-4-nitrobenzoic acid
SMILESCC.O=C(O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C7H5NO5.C2H6/c9-6-3-4(8(12)13)1-2-5(6)7(10)11;1-2/h1-3,9H,(H,10,11);1-2H3
InChIKeyGJQAIDHIWQDWMJ-UHFFFAOYSA-N
MW213.19 g/mol
LogP2.02
Rot. Bonds2

About ethane;2-hydroxy-4-nitrobenzoic acid

ethane;2-hydroxy-4-nitrobenzoic acid (PubChem CID 143615987) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is ethane;2-hydroxy-4-nitrobenzoic acid.

Molecular Properties

Compound Nameethane;2-hydroxy-4-nitrobenzoic acid
PubChem CID143615987
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Nameethane;2-hydroxy-4-nitrobenzoic acid
SMILESCC.O=C(O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C7H5NO5.C2H6/c9-6-3-4(8(12)13)1-2-5(6)7(10)11;1-2/h1-3,9H,(H,10,11);1-2H3
InChIKeyGJQAIDHIWQDWMJ-UHFFFAOYSA-N
XLogP2.02
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 52.02
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

bis(4-nitrophthalic acid);zirconium
CID 5176883
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-bromo-5-nitrophenol;ethane
CID 177010307
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-4-nitrobenzoic acid?
The IUPAC name of ethane;2-hydroxy-4-nitrobenzoic acid (CID 143615987) is ethane;2-hydroxy-4-nitrobenzoic acid.
What is the SMILES notation for ethane;2-hydroxy-4-nitrobenzoic acid?
The canonical SMILES for ethane;2-hydroxy-4-nitrobenzoic acid is CC.O=C(O)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of ethane;2-hydroxy-4-nitrobenzoic acid?
The InChIKey is GJQAIDHIWQDWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5.C2H6/c9-6-3-4(8(12)13)1-2-5(6)7(10)11;1-2/h1-3,9H,(H,10,11);1-2H3.
What are the key properties of ethane;2-hydroxy-4-nitrobenzoic acid?
ethane;2-hydroxy-4-nitrobenzoic acid has a molecular weight of 213.19 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-4-nitrobenzoic acid is sourced from PubChem (CID 143615987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).