1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid

C10H11N5O4 — CID 175115188

IUPAC1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2cccnc2)N=NN1C(=O)O
InChIInChI=1S/C10H11N5O4/c1-19-10(18)14-6-8(7-3-2-4-11-5-7)12-13-15(14)9(16)17/h2-5,8H,6H2,1H3,(H,16,17)
InChIKeyOWJLUKOKQNECMB-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.47
Rot. Bonds1

About 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid

1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid (PubChem CID 175115188) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid
PubChem CID175115188
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2cccnc2)N=NN1C(=O)O
InChIInChI=1S/C10H11N5O4/c1-19-10(18)14-6-8(7-3-2-4-11-5-7)12-13-15(14)9(16)17/h2-5,8H,6H2,1H3,(H,16,17)
InChIKeyOWJLUKOKQNECMB-UHFFFAOYSA-N
XLogP1.47
TPSA107.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
CID 175125653
methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10657207
methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 129440133
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
3-hydroxy-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 22126635
oxalic acid;3-[(2S)-1,3,4-trimethylpyrrolidin-2-yl]pyridine
CID 67821215
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
3-[(2S)-4-(fluoromethyl)-1,3-dimethylpyrrolidin-2-yl]pyridine;oxalic acid
CID 67821205
2-methyl-4-pyridin-3-ylpiperidine-1-carboxylic acid
CID 121267335
methyl (3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylate
CID 58291565
methyl (2R,4S)-2-methyl-4-pyridin-3-yloxypyrrolidine-1-carboxylate
CID 57169816
4-pyridin-3-ylcyclohexane-1-carboxylic acid
CID 82282997

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid (CID 175115188) is 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid is COC(=O)N1CC(c2cccnc2)N=NN1C(=O)O.
What is the InChIKey of 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid?
The InChIKey is OWJLUKOKQNECMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-19-10(18)14-6-8(7-3-2-4-11-5-7)12-13-15(14)9(16)17/h2-5,8H,6H2,1H3,(H,16,17).
What are the key properties of 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid?
1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid is sourced from PubChem (CID 175115188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).