2-hydroxy-3-(1-nitropentadecyl)benzoic acid

C22H35NO5 — CID 87490831

IUPAC2-hydroxy-3-(1-nitropentadecyl)benzoic acid
SMILESCCCCCCCCCCCCCCC(c1cccc(C(=O)O)c1O)[N+](=O)[O-]
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(23(27)28)18-15-14-16-19(21(18)24)22(25)26/h14-16,20,24H,2-13,17H2,1H3,(H,25,26)
InChIKeyIHDLROLOYZXYEB-UHFFFAOYSA-N
MW393.52 g/mol
LogP6.50
Rot. Bonds16

About 2-hydroxy-3-(1-nitropentadecyl)benzoic acid

2-hydroxy-3-(1-nitropentadecyl)benzoic acid (PubChem CID 87490831) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-hydroxy-3-(1-nitropentadecyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1-nitropentadecyl)benzoic acid
PubChem CID87490831
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name2-hydroxy-3-(1-nitropentadecyl)benzoic acid
SMILESCCCCCCCCCCCCCCC(c1cccc(C(=O)O)c1O)[N+](=O)[O-]
InChIInChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(23(27)28)18-15-14-16-19(21(18)24)22(25)26/h14-16,20,24H,2-13,17H2,1H3,(H,25,26)
InChIKeyIHDLROLOYZXYEB-UHFFFAOYSA-N
XLogP6.50
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-docosan-11-ylphthalic acid
CID 67127150
2-tridecan-7-ylbenzene-1,3-dicarboxylic acid
CID 174717737
3-heptyl-2-hydroxybenzoic acid
CID 67845198
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
decane;phthalic acid
CID 158763790
2-icosan-9-ylbenzoate
CID 23205653
docosane;2-hydroxybenzoic acid
CID 161423500
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
1,9-dinitroheptadecylbenzene
CID 91298274
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
2-[(1R)-1-aminohexyl]benzoic acid;hydrochloride
CID 171201264

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-nitropentadecyl)benzoic acid?
The IUPAC name of 2-hydroxy-3-(1-nitropentadecyl)benzoic acid (CID 87490831) is 2-hydroxy-3-(1-nitropentadecyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3-(1-nitropentadecyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3-(1-nitropentadecyl)benzoic acid is CCCCCCCCCCCCCCC(c1cccc(C(=O)O)c1O)[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-(1-nitropentadecyl)benzoic acid?
The InChIKey is IHDLROLOYZXYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(23(27)28)18-15-14-16-19(21(18)24)22(25)26/h14-16,20,24H,2-13,17H2,1H3,(H,25,26).
What are the key properties of 2-hydroxy-3-(1-nitropentadecyl)benzoic acid?
2-hydroxy-3-(1-nitropentadecyl)benzoic acid has a molecular weight of 393.52 g/mol, XLogP of 6.50, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-nitropentadecyl)benzoic acid is sourced from PubChem (CID 87490831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).