N-hex-5-ynyl-3-methyl-5-nitroaniline

C13H16N2O2 — CID 106214476

IUPACN-hex-5-ynyl-3-methyl-5-nitroaniline
SMILESC#CCCCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-3-4-5-6-7-14-12-8-11(2)9-13(10-12)15(16)17/h1,8-10,14H,4-7H2,2H3
InChIKeyUWYFPIACNMCGPU-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.12
Rot. Bonds6

About N-hex-5-ynyl-3-methyl-5-nitroaniline

N-hex-5-ynyl-3-methyl-5-nitroaniline (PubChem CID 106214476) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-hex-5-ynyl-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-hex-5-ynyl-3-methyl-5-nitroaniline
PubChem CID106214476
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-hex-5-ynyl-3-methyl-5-nitroaniline
SMILESC#CCCCCNc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O2/c1-3-4-5-6-7-14-12-8-11(2)9-13(10-12)15(16)17/h1,8-10,14H,4-7H2,2H3
InChIKeyUWYFPIACNMCGPU-UHFFFAOYSA-N
XLogP3.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-methyl-5-nitroaniline
CID 114537666
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
N-cyclopropyl-4-(3-methyl-5-nitroanilino)butanamide
CID 115981412
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
N-ethyl-2-(3-methyl-5-nitroanilino)ethanesulfonamide
CID 106338547
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
N-[2-(furan-2-yl)ethyl]-3-methyl-5-nitroaniline
CID 112649053

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-3-methyl-5-nitroaniline?
The IUPAC name of N-hex-5-ynyl-3-methyl-5-nitroaniline (CID 106214476) is N-hex-5-ynyl-3-methyl-5-nitroaniline.
What is the SMILES notation for N-hex-5-ynyl-3-methyl-5-nitroaniline?
The canonical SMILES for N-hex-5-ynyl-3-methyl-5-nitroaniline is C#CCCCCNc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-hex-5-ynyl-3-methyl-5-nitroaniline?
The InChIKey is UWYFPIACNMCGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-5-6-7-14-12-8-11(2)9-13(10-12)15(16)17/h1,8-10,14H,4-7H2,2H3.
What are the key properties of N-hex-5-ynyl-3-methyl-5-nitroaniline?
N-hex-5-ynyl-3-methyl-5-nitroaniline has a molecular weight of 232.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-3-methyl-5-nitroaniline is sourced from PubChem (CID 106214476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).