4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione

C24H19FIN5O4 — CID 166080922

IUPAC4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione
SMILESC=CCn1nc(-c2cccc([N+](=O)[O-])c2)c2c(c(Nc3ccc(I)cc3F)c(C)c(=O)n2C)c1=O
InChIInChI=1S/C24H19FIN5O4/c1-4-10-30-24(33)19-20(27-18-9-8-15(26)12-17(18)25)13(2)23(32)29(3)22(19)21(28-30)14-6-5-7-16(11-14)31(34)35/h4-9,11-12,27H,1,10H2,2-3H3
InChIKeySWUQUYPNNUELKR-UHFFFAOYSA-N
MW587.35 g/mol
LogP4.65
Rot. Bonds6

About 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione

4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione (PubChem CID 166080922) has the molecular formula C24H19FIN5O4 and a molecular weight of 587.35 g/mol. Its IUPAC name is 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione.

Molecular Properties

Compound Name4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione
PubChem CID166080922
Molecular FormulaC24H19FIN5O4
Molecular Weight587.35 g/mol
Exact Mass587.05
IUPAC Name4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione
SMILESC=CCn1nc(-c2cccc([N+](=O)[O-])c2)c2c(c(Nc3ccc(I)cc3F)c(C)c(=O)n2C)c1=O
InChIInChI=1S/C24H19FIN5O4/c1-4-10-30-24(33)19-20(27-18-9-8-15(26)12-17(18)25)13(2)23(32)29(3)22(19)21(28-30)14-6-5-7-16(11-14)31(34)35/h4-9,11-12,27H,1,10H2,2-3H3
InChIKeySWUQUYPNNUELKR-UHFFFAOYSA-N
XLogP4.65
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione?
The IUPAC name of 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione (CID 166080922) is 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione.
What is the SMILES notation for 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione?
The canonical SMILES for 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione is C=CCn1nc(-c2cccc([N+](=O)[O-])c2)c2c(c(Nc3ccc(I)cc3F)c(C)c(=O)n2C)c1=O.
What is the InChIKey of 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione?
The InChIKey is SWUQUYPNNUELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FIN5O4/c1-4-10-30-24(33)19-20(27-18-9-8-15(26)12-17(18)25)13(2)23(32)29(3)22(19)21(28-30)14-6-5-7-16(11-14)31(34)35/h4-9,11-12,27H,1,10H2,2-3H3.
What are the key properties of 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione?
4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione has a molecular weight of 587.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-(3-nitrophenyl)-6-prop-2-enylpyrido[2,3-d]pyridazine-2,5-dione is sourced from PubChem (CID 166080922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).