(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

C9H9NO6 — CID 97303727

IUPAC(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC[C@]1(C(=O)O)C=CC=C([N+](=O)[O-])[C@@H]1C(=O)O
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)4-2-3-5(10(15)16)6(9)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14)/t6-,9+/m1/s1
InChIKeyNEZZOQQVQGESBN-MUWHJKNJSA-N
MW227.17 g/mol
LogP0.51
Rot. Bonds3

About (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 97303727) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID97303727
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC[C@]1(C(=O)O)C=CC=C([N+](=O)[O-])[C@@H]1C(=O)O
InChIInChI=1S/C9H9NO6/c1-9(8(13)14)4-2-3-5(10(15)16)6(9)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14)/t6-,9+/m1/s1
InChIKeyNEZZOQQVQGESBN-MUWHJKNJSA-N
XLogP0.51
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 97303727) is (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is C[C@]1(C(=O)O)C=CC=C([N+](=O)[O-])[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is NEZZOQQVQGESBN-MUWHJKNJSA-N. The full InChI is InChI=1S/C9H9NO6/c1-9(8(13)14)4-2-3-5(10(15)16)6(9)7(11)12/h2-4,6H,1H3,(H,11,12)(H,13,14)/t6-,9+/m1/s1.
What are the key properties of (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
(1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-methyl-3-nitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 97303727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).