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

C15H13NO7 — CID 52914436

IUPAC(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(C#Cc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C15H13NO7/c17-12-8-15(21,14(19)20)7-10(13(12)18)5-4-9-2-1-3-11(6-9)16(22)23/h1-3,6-7,12-13,17-18,21H,8H2,(H,19,20)/t12-,13-,15+/m1/s1
InChIKeyZQVPJFUQQQCCDH-NFAWXSAZSA-N
MW319.27 g/mol
LogP-0.19
Rot. Bonds2

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

(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid (PubChem CID 52914436) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid
PubChem CID52914436
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(C#Cc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C15H13NO7/c17-12-8-15(21,14(19)20)7-10(13(12)18)5-4-9-2-1-3-11(6-9)16(22)23/h1-3,6-7,12-13,17-18,21H,8H2,(H,19,20)/t12-,13-,15+/m1/s1
InChIKeyZQVPJFUQQQCCDH-NFAWXSAZSA-N
XLogP-0.19
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 5-0.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5R)-1,4,5-trihydroxy-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]cyclohex-2-ene-1-carboxylic acid
CID 52914437
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
1-(2-methoxyethynyl)-3-nitrobenzene
CID 68825288
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
[4-(4-nitrophenyl)piperazin-1-yl]-[3-(2-phenylethynyl)phenyl]methanone
CID 69036270
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
2-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398127
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
2-[2-(3-nitrophenyl)ethynyl]-5-phenyl-1,3-oxazole
CID 135059428

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid (CID 52914436) is (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(C#Cc2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid?
The InChIKey is ZQVPJFUQQQCCDH-NFAWXSAZSA-N. The full InChI is InChI=1S/C15H13NO7/c17-12-8-15(21,14(19)20)7-10(13(12)18)5-4-9-2-1-3-11(6-9)16(22)23/h1-3,6-7,12-13,17-18,21H,8H2,(H,19,20)/t12-,13-,15+/m1/s1.
What are the key properties of (1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-1,4,5-trihydroxy-3-[2-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid has a molecular weight of 319.27 g/mol, XLogP of -0.19, 2 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-(3-nitrophenyl)ethynyl]cyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 52914436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).