N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide

C14H12N6O4 — CID 18565654

IUPACN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H12N6O4/c1-9-2-4-10(5-3-9)19-12(16-17-18-19)8-15-14(21)11-6-7-13(24-11)20(22)23/h2-7H,8H2,1H3,(H,15,21)
InChIKeyIFKCBWDHEJKCBX-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.40
Rot. Bonds5

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

N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide (PubChem CID 18565654) has the molecular formula C14H12N6O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
PubChem CID18565654
Molecular FormulaC14H12N6O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC NameN-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide
SMILESCc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C14H12N6O4/c1-9-2-4-10(5-3-9)19-12(16-17-18-19)8-15-14(21)11-6-7-13(24-11)20(22)23/h2-7H,8H2,1H3,(H,15,21)
InChIKeyIFKCBWDHEJKCBX-UHFFFAOYSA-N
XLogP1.40
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.40
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-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide (CID 18565654) is N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide is Cc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is IFKCBWDHEJKCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4/c1-9-2-4-10(5-3-9)19-12(16-17-18-19)8-15-14(21)11-6-7-13(24-11)20(22)23/h2-7H,8H2,1H3,(H,15,21).
What are the key properties of N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide?
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 328.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 18565654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).