N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide

C13H16N6O3 — CID 3354982

IUPACN-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide
SMILESCCCCn1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H16N6O3/c1-3-4-7-18-16-13(15-17-18)14-12(20)10-6-5-9(2)11(8-10)19(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,20)
InChIKeyVFACYNYEXPLMTO-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.94
Rot. Bonds6

About N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide

N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide (PubChem CID 3354982) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide
PubChem CID3354982
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC NameN-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide
SMILESCCCCn1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H16N6O3/c1-3-4-7-18-16-13(15-17-18)14-12(20)10-6-5-9(2)11(8-10)19(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,20)
InChIKeyVFACYNYEXPLMTO-UHFFFAOYSA-N
XLogP1.94
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.94
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

N-(2-butyltetrazol-5-yl)-5-(2-nitrophenyl)furan-2-carboxamide
CID 2219067
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-chloro-3-nitro-N-(2-prop-2-enyltetrazol-5-yl)benzamide
CID 17177304
4-methyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-nitrobenzamide
CID 39035457
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
3-(5-phenyltetrazol-2-yl)propyl 4-methyl-3-nitrobenzoate
CID 86902658
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436

Frequently Asked Questions

What is the IUPAC name of N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide (CID 3354982) is N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide is CCCCn1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is VFACYNYEXPLMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-3-4-7-18-16-13(15-17-18)14-12(20)10-6-5-9(2)11(8-10)19(21)22/h5-6,8H,3-4,7H2,1-2H3,(H,14,16,20).
What are the key properties of N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide?
N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 304.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butyltetrazol-5-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 3354982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).