3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate

C18H20N4O9 — CID 10181460

IUPAC3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)NCCCO[N+](=O)[O-])c2=O)cc1OC
InChIInChI=1S/C18H20N4O9/c1-29-15-5-4-12(8-16(15)30-2)10-20-11-13(21(25)26)9-14(18(20)24)17(23)19-6-3-7-31-22(27)28/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,23)
InChIKeyMIJUBUKBGKGOCD-UHFFFAOYSA-N
MW436.38 g/mol
LogP1.15
Rot. Bonds11

About 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate

3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate (PubChem CID 10181460) has the molecular formula C18H20N4O9 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate.

Molecular Properties

Compound Name3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate
PubChem CID10181460
Molecular FormulaC18H20N4O9
Molecular Weight436.38 g/mol
Exact Mass436.12
IUPAC Name3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)NCCCO[N+](=O)[O-])c2=O)cc1OC
InChIInChI=1S/C18H20N4O9/c1-29-15-5-4-12(8-16(15)30-2)10-20-11-13(21(25)26)9-14(18(20)24)17(23)19-6-3-7-31-22(27)28/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,23)
InChIKeyMIJUBUKBGKGOCD-UHFFFAOYSA-N
XLogP1.15
TPSA165.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate
CID 10185908
2-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-4-nitrobenzamide
CID 48586122
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate?
The IUPAC name of 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate (CID 10181460) is 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate.
What is the SMILES notation for 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate?
The canonical SMILES for 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate is COc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)NCCCO[N+](=O)[O-])c2=O)cc1OC.
What is the InChIKey of 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate?
The InChIKey is MIJUBUKBGKGOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O9/c1-29-15-5-4-12(8-16(15)30-2)10-20-11-13(21(25)26)9-14(18(20)24)17(23)19-6-3-7-31-22(27)28/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,23).
What are the key properties of 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate?
3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate has a molecular weight of 436.38 g/mol, XLogP of 1.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate is sourced from PubChem (CID 10181460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).