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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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).