(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid

C14H15NO6 — CID 26412216

IUPAC(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1C(=O)O
InChIInChI=1S/C14H15NO6/c16-13(17)11-6-3-9(7-12(11)14(18)19)8-1-4-10(5-2-8)15(20)21/h1-2,4-5,9,11-12H,3,6-7H2,(H,16,17)(H,18,19)/t9-,11-,12+/m1/s1
InChIKeyDSFVKIUHMVTNOT-JLLWLGSASA-N
MW293.27 g/mol
LogP2.26
Rot. Bonds4

About (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid

(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 26412216) has the molecular formula C14H15NO6 and a molecular weight of 293.27 g/mol. Its IUPAC name is (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID26412216
Molecular FormulaC14H15NO6
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1C(=O)O
InChIInChI=1S/C14H15NO6/c16-13(17)11-6-3-9(7-12(11)14(18)19)8-1-4-10(5-2-8)15(20)21/h1-2,4-5,9,11-12H,3,6-7H2,(H,16,17)(H,18,19)/t9-,11-,12+/m1/s1
InChIKeyDSFVKIUHMVTNOT-JLLWLGSASA-N
XLogP2.26
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.26
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

cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
2-(4-nitrophenyl)cycloheptane-1-carboxylic acid
CID 82246550
2-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 82363541
(E)-4-[4-(4-nitrophenyl)cyclohexyl]-4-oxobut-2-enoic acid
CID 21233500
2-[cyclopropyl-[(4-nitrophenyl)methyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977540
(1S,2S,4S)-2-benzoyl-4-phenylcyclohexane-1-carboxylic acid
CID 101034358
2-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 112717887
2-[[4-(4-nitrophenyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 66738360
2-[2-(4-nitrophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103243126
N-[(1R,3S)-3-(4-nitrophenyl)cyclopentyl]pyridine-2-carboxamide
CID 102340847
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
4-(4-nitrophenyl)-1-sulfanylpiperidine
CID 175488056

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid (CID 26412216) is (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid is O=C(O)[C@H]1C[C@H](c2ccc([N+](=O)[O-])cc2)CC[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is DSFVKIUHMVTNOT-JLLWLGSASA-N. The full InChI is InChI=1S/C14H15NO6/c16-13(17)11-6-3-9(7-12(11)14(18)19)8-1-4-10(5-2-8)15(20)21/h1-2,4-5,9,11-12H,3,6-7H2,(H,16,17)(H,18,19)/t9-,11-,12+/m1/s1.
What are the key properties of (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid?
(1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 293.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-(4-nitrophenyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 26412216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).