1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid

C12H14N4O5 — CID 175125653

IUPAC1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2ccc(OC)cc2)N=NN1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-20-9-5-3-8(4-6-9)10-7-15(12(19)21-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyNXFHNGOUVJILPV-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.08
Rot. Bonds2

About 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid

1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid (PubChem CID 175125653) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
PubChem CID175125653
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
SMILESCOC(=O)N1CC(c2ccc(OC)cc2)N=NN1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-20-9-5-3-8(4-6-9)10-7-15(12(19)21-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18)
InChIKeyNXFHNGOUVJILPV-UHFFFAOYSA-N
XLogP2.08
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxycarbonyl-5-(4-methylphenyl)-5,6-dihydrotetrazine-2-carboxylic acid
CID 175114848
4-[4-(3-methoxyphenyl)-4,5-dihydrotriazol-1-yl]benzoic acid
CID 143217846
methyl (2R)-2-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101262561
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
3-hydroxy-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylic acid
CID 118903320
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
N-[5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]acetamide
CID 112541659
(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 53302207
5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124687783
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid (CID 175125653) is 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid is COC(=O)N1CC(c2ccc(OC)cc2)N=NN1C(=O)O.
What is the InChIKey of 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
The InChIKey is NXFHNGOUVJILPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-20-9-5-3-8(4-6-9)10-7-15(12(19)21-2)16(11(17)18)14-13-10/h3-6,10H,7H2,1-2H3,(H,17,18).
What are the key properties of 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid?
1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-5-(4-methoxyphenyl)-5,6-dihydrotetrazine-2-carboxylic acid is sourced from PubChem (CID 175125653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).