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

C19H21N5O12 — CID 10185908

IUPAC2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])c2=O)cc1OC
InChIInChI=1S/C19H21N5O12/c1-33-16-4-3-13(9-17(16)34-2)11-21-12-14(22(27)28)10-15(19(21)26)18(25)20(5-7-35-23(29)30)6-8-36-24(31)32/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyDSWVBEGBXZMKDC-UHFFFAOYSA-N
MW511.40 g/mol
LogP0.68
Rot. Bonds14

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

2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate (PubChem CID 10185908) has the molecular formula C19H21N5O12 and a molecular weight of 511.40 g/mol. Its IUPAC name is 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate
PubChem CID10185908
Molecular FormulaC19H21N5O12
Molecular Weight511.40 g/mol
Exact Mass511.12
IUPAC Name2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])c2=O)cc1OC
InChIInChI=1S/C19H21N5O12/c1-33-16-4-3-13(9-17(16)34-2)11-21-12-14(22(27)28)10-15(19(21)26)18(25)20(5-7-35-23(29)30)6-8-36-24(31)32/h3-4,9-10,12H,5-8,11H2,1-2H3
InChIKeyDSWVBEGBXZMKDC-UHFFFAOYSA-N
XLogP0.68
TPSA208.65 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

3-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]amino]propyl nitrate
CID 10181460
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide;hydrochloride
CID 70063996
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55400060
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate?
The IUPAC name of 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate (CID 10185908) is 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate?
The canonical SMILES for 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate is COc1ccc(Cn2cc([N+](=O)[O-])cc(C(=O)N(CCO[N+](=O)[O-])CCO[N+](=O)[O-])c2=O)cc1OC.
What is the InChIKey of 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate?
The InChIKey is DSWVBEGBXZMKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O12/c1-33-16-4-3-13(9-17(16)34-2)11-21-12-14(22(27)28)10-15(19(21)26)18(25)20(5-7-35-23(29)30)6-8-36-24(31)32/h3-4,9-10,12H,5-8,11H2,1-2H3.
What are the key properties of 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate?
2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate has a molecular weight of 511.40 g/mol, XLogP of 0.68, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonyl]-(2-nitrooxyethyl)amino]ethyl nitrate is sourced from PubChem (CID 10185908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).