2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one

C18H22N2O4 — CID 121493780

IUPAC2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one
SMILESCCCCCCc1cc(=O)c(Oc2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
InChIKeySRHFLDROUHFSKC-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.21
Rot. Bonds8

About 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one

2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one (PubChem CID 121493780) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one.

Molecular Properties

Compound Name2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one
PubChem CID121493780
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one
SMILESCCCCCCc1cc(=O)c(Oc2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3
InChIKeySRHFLDROUHFSKC-UHFFFAOYSA-N
XLogP4.21
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl) hexacosanoate
CID 10907416
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]octan-2-yl]benzene
CID 14418967
2-fluoro-4-nitro-1-tetradecylbenzene
CID 141232177
decyl (4-nitrophenyl) carbonate
CID 139808256
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one?
The IUPAC name of 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one (CID 121493780) is 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one.
What is the SMILES notation for 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one?
The canonical SMILES for 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one is CCCCCCc1cc(=O)c(Oc2ccc([N+](=O)[O-])cc2)cn1C.
What is the InChIKey of 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one?
The InChIKey is SRHFLDROUHFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-5-6-7-15-12-17(21)18(13-19(15)2)24-16-10-8-14(9-11-16)20(22)23/h8-13H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one?
2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one has a molecular weight of 330.38 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-methyl-5-(4-nitrophenoxy)pyridin-4-one is sourced from PubChem (CID 121493780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).