[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene

C14H17NO2 — CID 14713492

IUPAC[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene
SMILESC#CC(C)C(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H17NO2/c1-3-12(2)14(11-15(16)17)10-9-13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3
InChIKeyXSBYNBHMJOZRHF-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.78
Rot. Bonds6

About [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene

[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene (PubChem CID 14713492) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene.

Molecular Properties

Compound Name[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene
PubChem CID14713492
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene
SMILESC#CC(C)C(CCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H17NO2/c1-3-12(2)14(11-15(16)17)10-9-13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3
InChIKeyXSBYNBHMJOZRHF-UHFFFAOYSA-N
XLogP2.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
CID 87161685
ethyl 3-(nitromethyl)-5-phenylpentanoate
CID 66971360
(Z)-6-(nitromethyl)-8-phenyl-4-(propan-2-ylamino)oct-3-en-2-one
CID 134985612
3-phosphorosobutylbenzene
CID 165430186
[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
CID 11091520
1,1-dinitroethane;nitromethylbenzene
CID 88650316
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
5-phenylpent-1-yn-3-yl acetate
CID 10035749
(2R)-2-deuterio-4-phenylbutan-2-ol
CID 162415693
1-methoxy-4-[(3S)-5-phenylpent-1-yn-3-yl]oxybenzene
CID 134967057
1,1-dimethoxy-4-phenylbutan-2-amine
CID 68520793
1-phenylhept-6-yn-3-ol
CID 63657298

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene?
The IUPAC name of [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene (CID 14713492) is [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene.
What is the SMILES notation for [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene?
The canonical SMILES for [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene is C#CC(C)C(CCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene?
The InChIKey is XSBYNBHMJOZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-12(2)14(11-15(16)17)10-9-13-7-5-4-6-8-13/h1,4-8,12,14H,9-11H2,2H3.
What are the key properties of [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene?
[4-methyl-3-(nitromethyl)hex-5-ynyl]benzene has a molecular weight of 231.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(nitromethyl)hex-5-ynyl]benzene is sourced from PubChem (CID 14713492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).