6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid

C12H13N5O4 — CID 175118863

IUPAC6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
SMILESCOC(=O)C1NNN(C(=O)O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C12H13N5O4/c1-21-11(18)10-9(15-17(12(19)20)16-14-10)8-4-2-7(6-13)3-5-8/h2-5,9-10,14-16H,1H3,(H,19,20)
InChIKeyYVHFUBOCTUAURQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP-0.35
Rot. Bonds2

About 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid

6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid (PubChem CID 175118863) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
PubChem CID175118863
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid
SMILESCOC(=O)C1NNN(C(=O)O)NC1c1ccc(C#N)cc1
InChIInChI=1S/C12H13N5O4/c1-21-11(18)10-9(15-17(12(19)20)16-14-10)8-4-2-7(6-13)3-5-8/h2-5,9-10,14-16H,1H3,(H,19,20)
InChIKeyYVHFUBOCTUAURQ-UHFFFAOYSA-N
XLogP-0.35
TPSA126.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-nitrophenyl)-5-phenylmethoxycarbonyltetrazinane-2-carboxylic acid
CID 175118166
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
2-O-ethyl 3-O,4-O-dimethyl (2R,3R,4S,5S)-5-(4-cyanophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 135014587
2-methoxycarbonyl-6-[4-(trifluoromethylsulfonyl)phenyl]tetrazinane-5-carboxylic acid
CID 161155676
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl 5-(4-fluorophenyl)triazolidine-4-carboxylate
CID 77212993
[(2R,3S)-2-(4-cyanophenyl)-4-oxoazetidin-3-yl] acetate
CID 122372048
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
dimethyl 5,5-dicyano-4-(4-cyanophenyl)-6-(4-fluorophenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 74464637
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
5-(4-cyanophenyl)-1-(3,3-dimethylbutanoyl)-4-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 23798347
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid?
The IUPAC name of 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid (CID 175118863) is 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid.
What is the SMILES notation for 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid?
The canonical SMILES for 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid is COC(=O)C1NNN(C(=O)O)NC1c1ccc(C#N)cc1.
What is the InChIKey of 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid?
The InChIKey is YVHFUBOCTUAURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-21-11(18)10-9(15-17(12(19)20)16-14-10)8-4-2-7(6-13)3-5-8/h2-5,9-10,14-16H,1H3,(H,19,20).
What are the key properties of 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid?
6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of -0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)-5-methoxycarbonyltetrazinane-2-carboxylic acid is sourced from PubChem (CID 175118863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).