N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide

C21H16N6O4 — CID 134130601

IUPACN-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H16N6O4/c1-31-17-11-9-15(10-12-17)26-24-20(23-25-26)18-7-2-3-8-19(18)22-21(28)14-5-4-6-16(13-14)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyJGHJCDQUKDDVKV-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.50
Rot. Bonds6

About N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide

N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide (PubChem CID 134130601) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide
PubChem CID134130601
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC NameN-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide
SMILESCOc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C21H16N6O4/c1-31-17-11-9-15(10-12-17)26-24-20(23-25-26)18-7-2-3-8-19(18)22-21(28)14-5-4-6-16(13-14)27(29)30/h2-13H,1H3,(H,22,28)
InChIKeyJGHJCDQUKDDVKV-UHFFFAOYSA-N
XLogP3.50
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.50
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'}

Analyze N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[2-[2-(4-phenoxyphenyl)tetrazol-5-yl]phenyl]benzamide
CID 134130004
4-methoxy-N-[2-[2-(2-methoxyphenyl)tetrazol-5-yl]phenyl]benzamide
CID 118737180
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 1216141
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4583215
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
N-(3-methoxyphenyl)-2-[(3-nitrobenzoyl)amino]benzamide
CID 3548121
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide (CID 134130601) is N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide is COc1ccc(-n2nnc(-c3ccccc3NC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide?
The InChIKey is JGHJCDQUKDDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4/c1-31-17-11-9-15(10-12-17)26-24-20(23-25-26)18-7-2-3-8-19(18)22-21(28)14-5-4-6-16(13-14)27(29)30/h2-13H,1H3,(H,22,28).
What are the key properties of N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide?
N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide has a molecular weight of 416.40 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-methoxyphenyl)tetrazol-5-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 134130601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).