4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

C14H12Cl2N2O4 — CID 19796507

IUPAC4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C14H12Cl2N2O4/c1-6-10(14(19)20)11(13(18(21)22)7(2)17-6)8-4-3-5-9(15)12(8)16/h3-5,11,17H,1-2H3,(H,19,20)
InChIKeyFHZUGHFNGQCTSN-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.55
Rot. Bonds3

About 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid

4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 19796507) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
PubChem CID19796507
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C([N+](=O)[O-])=C(C)N1
InChIInChI=1S/C14H12Cl2N2O4/c1-6-10(14(19)20)11(13(18(21)22)7(2)17-6)8-4-3-5-9(15)12(8)16/h3-5,11,17H,1-2H3,(H,19,20)
InChIKeyFHZUGHFNGQCTSN-UHFFFAOYSA-N
XLogP3.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.55
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 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid (CID 19796507) is 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C([N+](=O)[O-])=C(C)N1.
What is the InChIKey of 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is FHZUGHFNGQCTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c1-6-10(14(19)20)11(13(18(21)22)7(2)17-6)8-4-3-5-9(15)12(8)16/h3-5,11,17H,1-2H3,(H,19,20).
What are the key properties of 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid?
4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 343.17 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 19796507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).