2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid

C10H11NO5 — CID 4572204

IUPAC2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3,(H,13,14)
InChIKeyFFVVJQBQTBDLMK-UHFFFAOYSA-N
MW225.20 g/mol
LogP2.12
Rot. Bonds3

About 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid

2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid (PubChem CID 4572204) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
PubChem CID4572204
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3,(H,13,14)
InChIKeyFFVVJQBQTBDLMK-UHFFFAOYSA-N
XLogP2.12
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 52.12
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

2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
2,3-dihydroxy-5-propan-2-ylbenzoic acid
CID 59643026
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
5-ethoxy-2-hydroxy-3-nitrobenzoic acid
CID 91673204
5-formamido-2-hydroxy-3-nitrobenzoic acid
CID 168653535
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
5-(furan-2-yl)-2-hydroxy-3-nitrobenzoic acid
CID 168526418
5-[(3-carboxy-4-hydroxy-5-methylphenyl)-(4-nitrophenyl)methyl]-2-hydroxy-3-methylbenzoic acid
CID 70531085
4-chloro-2-ethyl-3-hydroxy-5-nitrobenzoic acid
CID 163407322
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid?
The IUPAC name of 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid (CID 4572204) is 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid?
The canonical SMILES for 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid is CC(C)c1cc(C(=O)O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid?
The InChIKey is FFVVJQBQTBDLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5(2)6-3-7(10(13)14)9(12)8(4-6)11(15)16/h3-5,12H,1-2H3,(H,13,14).
What are the key properties of 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid?
2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitro-5-propan-2-ylbenzoic acid is sourced from PubChem (CID 4572204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).