(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid

C13H13NO7 — CID 16728349

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-8(11(10)16)7-3-1-2-4-9(7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyOXKWXALNOCEGBJ-WZRBSPASSA-N
MW295.25 g/mol
LogP-0.08
Rot. Bonds3

About (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid (PubChem CID 16728349) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid
PubChem CID16728349
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-8(11(10)16)7-3-1-2-4-9(7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1
InChIKeyOXKWXALNOCEGBJ-WZRBSPASSA-N
XLogP-0.08
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
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'}

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Related Compounds

(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid
CID 52914436
(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 16728351
[1-nitro-2-(2-nitrophenyl)cyclohexa-2,4-dien-1-yl]methanol
CID 174462631
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
azanide;1,2-dinitrobenzene;platinum
CID 158959684
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
(5R)-3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078758
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
2-nitro-6-phenylbenzamide
CID 139649407
(3R)-2-methylsulfonyl-5-(2-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 124741976
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid (CID 16728349) is (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2ccccc2[N+](=O)[O-])[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid?
The InChIKey is OXKWXALNOCEGBJ-WZRBSPASSA-N. The full InChI is InChI=1S/C13H13NO7/c15-10-6-13(19,12(17)18)5-8(11(10)16)7-3-1-2-4-9(7)14(20)21/h1-5,10-11,15-16,19H,6H2,(H,17,18)/t10-,11-,13+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1,4,5-trihydroxy-3-(2-nitrophenyl)cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 16728349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).