N-hexan-3-yl-3,5-dinitrobenzamide

C13H17N3O5 — CID 140574363

IUPACN-hexan-3-yl-3,5-dinitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-3-5-10(4-2)14-13(17)9-6-11(15(18)19)8-12(7-9)16(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,17)
InChIKeyPTTRGAFEFQECPQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.81
Rot. Bonds7

About N-hexan-3-yl-3,5-dinitrobenzamide

N-hexan-3-yl-3,5-dinitrobenzamide (PubChem CID 140574363) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is N-hexan-3-yl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-hexan-3-yl-3,5-dinitrobenzamide
PubChem CID140574363
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-hexan-3-yl-3,5-dinitrobenzamide
SMILESCCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O5/c1-3-5-10(4-2)14-13(17)9-6-11(15(18)19)8-12(7-9)16(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,17)
InChIKeyPTTRGAFEFQECPQ-UHFFFAOYSA-N
XLogP2.81
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.81
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-bromo-N-(1-bromobutan-2-yl)-5-nitrobenzamide
CID 114307736
N-(1-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 114307815
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
3-fluoro-N-hex-1-yn-3-yl-5-nitrobenzamide
CID 103528571
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
1-N,3-N,5-N-tri(heptan-4-yl)benzene-1,3,5-tricarboxamide
CID 70884493
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
CID 62680324
3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-3,5-dinitrobenzamide?
The IUPAC name of N-hexan-3-yl-3,5-dinitrobenzamide (CID 140574363) is N-hexan-3-yl-3,5-dinitrobenzamide.
What is the SMILES notation for N-hexan-3-yl-3,5-dinitrobenzamide?
The canonical SMILES for N-hexan-3-yl-3,5-dinitrobenzamide is CCCC(CC)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-hexan-3-yl-3,5-dinitrobenzamide?
The InChIKey is PTTRGAFEFQECPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-5-10(4-2)14-13(17)9-6-11(15(18)19)8-12(7-9)16(20)21/h6-8,10H,3-5H2,1-2H3,(H,14,17).
What are the key properties of N-hexan-3-yl-3,5-dinitrobenzamide?
N-hexan-3-yl-3,5-dinitrobenzamide has a molecular weight of 295.30 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-3,5-dinitrobenzamide is sourced from PubChem (CID 140574363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).