3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C14H13N7O2 — CID 169343524

IUPAC3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1Oc2cc(NC=C(C#N)c3nn[nH]n3)ccc2N(C)C1=O
InChIInChI=1S/C14H13N7O2/c1-8-14(22)21(2)11-4-3-10(5-12(11)23-8)16-7-9(6-15)13-17-19-20-18-13/h3-5,7-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyADIOBJXMZQTTDO-UHFFFAOYSA-N
MW311.31 g/mol
LogP0.92
Rot. Bonds3

About 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343524) has the molecular formula C14H13N7O2 and a molecular weight of 311.31 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343524
Molecular FormulaC14H13N7O2
Molecular Weight311.31 g/mol
Exact Mass311.11
IUPAC Name3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCC1Oc2cc(NC=C(C#N)c3nn[nH]n3)ccc2N(C)C1=O
InChIInChI=1S/C14H13N7O2/c1-8-14(22)21(2)11-4-3-10(5-12(11)23-8)16-7-9(6-15)13-17-19-20-18-13/h3-5,7-8,16H,1-2H3,(H,17,18,19,20)
InChIKeyADIOBJXMZQTTDO-UHFFFAOYSA-N
XLogP0.92
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343524) is 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CC1Oc2cc(NC=C(C#N)c3nn[nH]n3)ccc2N(C)C1=O.
What is the InChIKey of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ADIOBJXMZQTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O2/c1-8-14(22)21(2)11-4-3-10(5-12(11)23-8)16-7-9(6-15)13-17-19-20-18-13/h3-5,7-8,16H,1-2H3,(H,17,18,19,20).
What are the key properties of 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 311.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).