(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H12INO6 — CID 174649137

IUPAC(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=C[C@]1(C(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12INO6/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)11-5-4-9(16)7-12(11)17(22)23/h2-8H,1H3,(H,18,19)(H,20,21)/t8?,15-/m1/s1
InChIKeySAHMZSBCQCTGJH-LXCSWDKBSA-N
MW429.17 g/mol
LogP2.74
Rot. Bonds4

About (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174649137) has the molecular formula C15H12INO6 and a molecular weight of 429.17 g/mol. Its IUPAC name is (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174649137
Molecular FormulaC15H12INO6
Molecular Weight429.17 g/mol
Exact Mass428.97
IUPAC Name(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1C(C(=O)O)=CC=C[C@]1(C(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H12INO6/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)11-5-4-9(16)7-12(11)17(22)23/h2-8H,1H3,(H,18,19)(H,20,21)/t8?,15-/m1/s1
InChIKeySAHMZSBCQCTGJH-LXCSWDKBSA-N
XLogP2.74
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174649137) is (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1C(C(=O)O)=CC=C[C@]1(C(=O)O)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is SAHMZSBCQCTGJH-LXCSWDKBSA-N. The full InChI is InChI=1S/C15H12INO6/c1-8-10(13(18)19)3-2-6-15(8,14(20)21)11-5-4-9(16)7-12(11)17(22)23/h2-8H,1H3,(H,18,19)(H,20,21)/t8?,15-/m1/s1.
What are the key properties of (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
(1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 429.17 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-iodo-2-nitrophenyl)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174649137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).