3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide

C9H7ClN6O3 — CID 4510830

IUPAC3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
SMILESCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H7ClN6O3/c1-15-9(12-13-14-15)11-8(17)5-2-3-7(16(18)19)6(10)4-5/h2-4H,1H3,(H,11,12,14,17)
InChIKeyTVSDDZNXXXFSPY-UHFFFAOYSA-N
MW282.65 g/mol
LogP1.02
Rot. Bonds3

About 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide

3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide (PubChem CID 4510830) has the molecular formula C9H7ClN6O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
PubChem CID4510830
Molecular FormulaC9H7ClN6O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide
SMILESCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C9H7ClN6O3/c1-15-9(12-13-14-15)11-8(17)5-2-3-7(16(18)19)6(10)4-5/h2-4H,1H3,(H,11,12,14,17)
InChIKeyTVSDDZNXXXFSPY-UHFFFAOYSA-N
XLogP1.02
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-4-nitro-N-(thiatriazol-5-yl)benzamide
CID 114912099
N-(1-ethyltetrazol-5-yl)-3-methyl-4-nitrobenzamide
CID 925636
3-chloro-N-(6-methyl-2-pyridinyl)-4-nitrobenzamide
CID 82780242
3-chloro-N-(6-methoxy-3-pyridinyl)-4-nitrobenzamide
CID 82776170
3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 104864808
3-chloro-N-(2-chloro-4-methyl-3-pyridinyl)-4-nitrobenzamide
CID 82776473
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
4-chloro-N-(1-methylbenzimidazol-2-yl)-3-nitrobenzamide
CID 5175893
3-chloro-N-(2,6-difluorophenyl)-4-nitrobenzamide
CID 82775247
3-chloro-4-nitro-N-pyrazin-2-ylbenzamide
CID 82781781
3-chloro-4-nitro-N-(5-nitro-2-pyridinyl)benzamide
CID 11834512
3-chloro-N-(2-chloro-3-pyridinyl)-4-nitrobenzamide
CID 821596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide (CID 4510830) is 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide is Cn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide?
The InChIKey is TVSDDZNXXXFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN6O3/c1-15-9(12-13-14-15)11-8(17)5-2-3-7(16(18)19)6(10)4-5/h2-4H,1H3,(H,11,12,14,17).
What are the key properties of 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide?
3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide has a molecular weight of 282.65 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methyltetrazol-5-yl)-4-nitrobenzamide is sourced from PubChem (CID 4510830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).