N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide

C15H14N6O4 — CID 16799172

IUPACN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C15H14N6O4/c1-9-3-4-11(7-10(9)2)20-13(17-18-19-20)8-16-15(22)12-5-6-14(25-12)21(23)24/h3-7H,8H2,1-2H3,(H,16,22)
InChIKeyBQUGMCXZRKYOFF-UHFFFAOYSA-N
MW342.32 g/mol
LogP1.71
Rot. Bonds5

About N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide

N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 16799172) has the molecular formula C15H14N6O4 and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID16799172
Molecular FormulaC15H14N6O4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC NameN-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIInChI=1S/C15H14N6O4/c1-9-3-4-11(7-10(9)2)20-13(17-18-19-20)8-16-15(22)12-5-6-14(25-12)21(23)24/h3-7H,8H2,1-2H3,(H,16,22)
InChIKeyBQUGMCXZRKYOFF-UHFFFAOYSA-N
XLogP1.71
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide (CID 16799172) is N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C.
What is the InChIKey of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is BQUGMCXZRKYOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O4/c1-9-3-4-11(7-10(9)2)20-13(17-18-19-20)8-16-15(22)12-5-6-14(25-12)21(23)24/h3-7H,8H2,1-2H3,(H,16,22).
What are the key properties of N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 342.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 16799172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).