N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide

C13H17N3O5 — CID 86117687

IUPACN-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
SMILESCC(C)CC(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-8(2)4-9(3)14-13(17)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9H,4H2,1-3H3,(H,14,17)
InChIKeyQZAQOLRXKIVRAA-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.67
Rot. Bonds6

About N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide

N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide (PubChem CID 86117687) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
PubChem CID86117687
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
SMILESCC(C)CC(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-8(2)4-9(3)14-13(17)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9H,4H2,1-3H3,(H,14,17)
InChIKeyQZAQOLRXKIVRAA-UHFFFAOYSA-N
XLogP2.67
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
3,5-dihydroxy-N-(4-methylpentan-2-yl)benzamide
CID 91649720
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-(1-cyanopropan-2-yl)-3-methyl-5-nitrobenzamide
CID 112688314

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide (CID 86117687) is N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide is CC(C)CC(C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide?
The InChIKey is QZAQOLRXKIVRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(2)4-9(3)14-13(17)10-5-11(15(18)19)7-12(6-10)16(20)21/h5-9H,4H2,1-3H3,(H,14,17).
What are the key properties of N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide?
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 86117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).