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

C13H15ClN6O3 — CID 136558707

IUPAC3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)CN(Cc1nn[nH]n1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN6O3/c1-8(2)6-19(7-12-15-17-18-16-12)13(21)9-3-4-11(20(22)23)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyYTCLEBWYYXMORH-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.06
Rot. Bonds6

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

3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 136558707) has the molecular formula C13H15ClN6O3 and a molecular weight of 338.76 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID136558707
Molecular FormulaC13H15ClN6O3
Molecular Weight338.76 g/mol
Exact Mass338.09
IUPAC Name3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)CN(Cc1nn[nH]n1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H15ClN6O3/c1-8(2)6-19(7-12-15-17-18-16-12)13(21)9-3-4-11(20(22)23)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16,17,18)
InChIKeyYTCLEBWYYXMORH-UHFFFAOYSA-N
XLogP2.06
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
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-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
N-(2-amino-2-oxoethyl)-4-chloro-N-(2-methylpropyl)-3-nitrobenzamide
CID 61052640
3-chloro-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 82775046
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
3-chloro-4-nitro-N,N-bis(prop-2-enyl)benzamide
CID 82781671
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
CID 82991354

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 136558707) is 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)CN(Cc1nn[nH]n1)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is YTCLEBWYYXMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O3/c1-8(2)6-19(7-12-15-17-18-16-12)13(21)9-3-4-11(20(22)23)10(14)5-9/h3-5,8H,6-7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 338.76 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropyl)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 136558707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).