5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one

C16H20N2O5 — CID 171983335

IUPAC5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
SMILESCOc1cc(C2=C(C)CC(C)(C)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N2O5/c1-9-8-16(2,3)17-15(19)14(9)10-6-12(22-4)13(23-5)7-11(10)18(20)21/h6-7H,8H2,1-5H3,(H,17,19)
InChIKeyKSERBFOQGOGTAJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.68
Rot. Bonds4

About 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one

5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one (PubChem CID 171983335) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
PubChem CID171983335
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one
SMILESCOc1cc(C2=C(C)CC(C)(C)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H20N2O5/c1-9-8-16(2,3)17-15(19)14(9)10-6-12(22-4)13(23-5)7-11(10)18(20)21/h6-7H,8H2,1-5H3,(H,17,19)
InChIKeyKSERBFOQGOGTAJ-UHFFFAOYSA-N
XLogP2.68
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

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CID 118987422
CID 118987422
CID 271292
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CID 286290
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CID 743984
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CID 879698
CID 879698
CID 1238869
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CID 1297890
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CID 2288093
CID 2288093

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The IUPAC name of 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one (CID 171983335) is 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one.
What is the SMILES notation for 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The canonical SMILES for 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one is COc1cc(C2=C(C)CC(C)(C)NC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
The InChIKey is KSERBFOQGOGTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-9-8-16(2,3)17-15(19)14(9)10-6-12(22-4)13(23-5)7-11(10)18(20)21/h6-7H,8H2,1-5H3,(H,17,19).
What are the key properties of 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one?
5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one has a molecular weight of 320.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-nitrophenyl)-2,2,4-trimethyl-1,3-dihydropyridin-6-one is sourced from PubChem (CID 171983335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).