3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide

C9H7ClN6O3 — CID 82781351

IUPAC3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H7ClN6O3/c10-6-3-5(1-2-7(6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15)
InChIKeyWDQCFFKNNIOTBX-UHFFFAOYSA-N
MW282.65 g/mol
LogP0.69
Rot. Bonds4

About 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide

3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 82781351) has the molecular formula C9H7ClN6O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID82781351
Molecular FormulaC9H7ClN6O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H7ClN6O3/c10-6-3-5(1-2-7(6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15)
InChIKeyWDQCFFKNNIOTBX-UHFFFAOYSA-N
XLogP0.69
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 136558707
5-(ethylamino)-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62176193
3-chloro-4-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 82781557
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836
2-amino-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112696758
2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 107121999
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 112693194
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 82781351) is 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is O=C(NCc1nn[nH]n1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is WDQCFFKNNIOTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN6O3/c10-6-3-5(1-2-7(6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15).
What are the key properties of 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 282.65 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 82781351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).