4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide

C12H14N6O4 — CID 893669

IUPAC4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide
SMILESCCCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N6O4/c1-3-6-17-15-12(14-16-17)13-11(19)8-4-5-10(22-2)9(7-8)18(20)21/h4-5,7H,3,6H2,1-2H3,(H,13,15,19)
InChIKeyXCEMSDJFEQNVIY-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.25
Rot. Bonds6

About 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide

4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide (PubChem CID 893669) has the molecular formula C12H14N6O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide
PubChem CID893669
Molecular FormulaC12H14N6O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide
SMILESCCCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H14N6O4/c1-3-6-17-15-12(14-16-17)13-11(19)8-4-5-10(22-2)9(7-8)18(20)21/h4-5,7H,3,6H2,1-2H3,(H,13,15,19)
InChIKeyXCEMSDJFEQNVIY-UHFFFAOYSA-N
XLogP1.25
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.25
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 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide (CID 893669) is 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide is CCCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide?
The InChIKey is XCEMSDJFEQNVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4/c1-3-6-17-15-12(14-16-17)13-11(19)8-4-5-10(22-2)9(7-8)18(20)21/h4-5,7H,3,6H2,1-2H3,(H,13,15,19).
What are the key properties of 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide?
4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide has a molecular weight of 306.28 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-(2-propyltetrazol-5-yl)benzamide is sourced from PubChem (CID 893669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).