1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one

C16H11F4N9O4 — CID 160967721

IUPAC1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2c(F)ccc([N+](=O)[O-])c2F)c1=O.Cn1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C8H5F2N5O3.C8H6F2N4O/c1-13-8(16)14(12-11-13)7-4(9)2-3-5(6(7)10)15(17)18;1-13-8(15)14(12-11-13)7-5(9)3-2-4-6(7)10/h2-3H,1H3;2-4H,1H3
InChIKeySXVPCGZYJDVWJB-UHFFFAOYSA-N
MW469.32 g/mol
LogP0.40
Rot. Bonds3

About 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one

1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one (PubChem CID 160967721) has the molecular formula C16H11F4N9O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one
PubChem CID160967721
Molecular FormulaC16H11F4N9O4
Molecular Weight469.32 g/mol
Exact Mass469.09
IUPAC Name1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one
SMILESCn1nnn(-c2c(F)ccc([N+](=O)[O-])c2F)c1=O.Cn1nnn(-c2c(F)cccc2F)c1=O
InChIInChI=1S/C8H5F2N5O3.C8H6F2N4O/c1-13-8(16)14(12-11-13)7-4(9)2-3-5(6(7)10)15(17)18;1-13-8(15)14(12-11-13)7-5(9)3-2-4-6(7)10/h2-3H,1H3;2-4H,1H3
InChIKeySXVPCGZYJDVWJB-UHFFFAOYSA-N
XLogP0.40
TPSA148.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one (CID 160967721) is 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one is Cn1nnn(-c2c(F)ccc([N+](=O)[O-])c2F)c1=O.Cn1nnn(-c2c(F)cccc2F)c1=O.
What is the InChIKey of 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one?
The InChIKey is SXVPCGZYJDVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N5O3.C8H6F2N4O/c1-13-8(16)14(12-11-13)7-4(9)2-3-5(6(7)10)15(17)18;1-13-8(15)14(12-11-13)7-5(9)3-2-4-6(7)10/h2-3H,1H3;2-4H,1H3.
What are the key properties of 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one?
1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one has a molecular weight of 469.32 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-nitrophenyl)-4-methyltetrazol-5-one;1-(2,6-difluorophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 160967721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).