N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide

C11H12N6O4 — CID 952800

IUPACN-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N6O4/c1-3-16-14-11(13-15-16)12-10(18)7-4-5-9(21-2)8(6-7)17(19)20/h4-6H,3H2,1-2H3,(H,12,14,18)
InChIKeyDUDGTHUHMHRQLF-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.86
Rot. Bonds5

About N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide

N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 952800) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide
PubChem CID952800
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC NameN-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C11H12N6O4/c1-3-16-14-11(13-15-16)12-10(18)7-4-5-9(21-2)8(6-7)17(19)20/h4-6H,3H2,1-2H3,(H,12,14,18)
InChIKeyDUDGTHUHMHRQLF-UHFFFAOYSA-N
XLogP0.86
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.86
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-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide (CID 952800) is N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide is CCn1nnc(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is DUDGTHUHMHRQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-3-16-14-11(13-15-16)12-10(18)7-4-5-9(21-2)8(6-7)17(19)20/h4-6H,3H2,1-2H3,(H,12,14,18).
What are the key properties of N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide?
N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 292.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyltetrazol-5-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 952800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).