4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine

C19H16Cl2N2O2 — CID 54249071

IUPAC4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
SMILESCC1=NC(C)=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N2O2/c1-11-17(13-3-7-15(20)8-4-13)18(14-5-9-16(21)10-6-14)19(23(24)25)12(2)22-11/h3-10,18-19H,1-2H3
InChIKeyQVLJRSOAYVNJSW-UHFFFAOYSA-N
MW375.26 g/mol
LogP5.63
Rot. Bonds3

About 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine

4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine (PubChem CID 54249071) has the molecular formula C19H16Cl2N2O2 and a molecular weight of 375.26 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
PubChem CID54249071
Molecular FormulaC19H16Cl2N2O2
Molecular Weight375.26 g/mol
Exact Mass374.06
IUPAC Name4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
SMILESCC1=NC(C)=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1[N+](=O)[O-]
InChIInChI=1S/C19H16Cl2N2O2/c1-11-17(13-3-7-15(20)8-4-13)18(14-5-9-16(21)10-6-14)19(23(24)25)12(2)22-11/h3-10,18-19H,1-2H3
InChIKeyQVLJRSOAYVNJSW-UHFFFAOYSA-N
XLogP5.63
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.26
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine (CID 54249071) is 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine is CC1=NC(C)=C(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1[N+](=O)[O-].
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine?
The InChIKey is QVLJRSOAYVNJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O2/c1-11-17(13-3-7-15(20)8-4-13)18(14-5-9-16(21)10-6-14)19(23(24)25)12(2)22-11/h3-10,18-19H,1-2H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine?
4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine has a molecular weight of 375.26 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine is sourced from PubChem (CID 54249071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).