1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium

C15H14N7O2+ — CID 135721674

IUPAC1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium
SMILESC[n+]1c(CC2C([N+](=O)[O-])=CNc3nnnn32)ccc2ccccc21
InChIInChI=1S/C15H14N7O2/c1-20-11(7-6-10-4-2-3-5-12(10)20)8-13-14(22(23)24)9-16-15-17-18-19-21(13)15/h2-7,9,13H,8H2,1H3,(H,16,17,19)/q+1
InChIKeyHICXSRRCNIFKLJ-UHFFFAOYSA-N
MW324.32 g/mol
LogP0.98
Rot. Bonds3

About 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium

1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium (PubChem CID 135721674) has the molecular formula C15H14N7O2+ and a molecular weight of 324.32 g/mol. Its IUPAC name is 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium
PubChem CID135721674
Molecular FormulaC15H14N7O2+
Molecular Weight324.32 g/mol
Exact Mass324.12
IUPAC Name1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium
SMILESC[n+]1c(CC2C([N+](=O)[O-])=CNc3nnnn32)ccc2ccccc21
InChIInChI=1S/C15H14N7O2/c1-20-11(7-6-10-4-2-3-5-12(10)20)8-13-14(22(23)24)9-16-15-17-18-19-21(13)15/h2-7,9,13H,8H2,1H3,(H,16,17,19)/q+1
InChIKeyHICXSRRCNIFKLJ-UHFFFAOYSA-N
XLogP0.98
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium (CID 135721674) is 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium is C[n+]1c(CC2C([N+](=O)[O-])=CNc3nnnn32)ccc2ccccc21.
What is the InChIKey of 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium?
The InChIKey is HICXSRRCNIFKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N7O2/c1-20-11(7-6-10-4-2-3-5-12(10)20)8-13-14(22(23)24)9-16-15-17-18-19-21(13)15/h2-7,9,13H,8H2,1H3,(H,16,17,19)/q+1.
What are the key properties of 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium?
1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium has a molecular weight of 324.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(6-nitro-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)methyl]quinolin-1-ium is sourced from PubChem (CID 135721674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).