6-(4-nitrophenyl)hex-5-yn-1-ol

C12H13NO3 — CID 11218263

IUPAC6-(4-nitrophenyl)hex-5-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#CCCCCO)cc1
InChIInChI=1S/C12H13NO3/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,14H,1-2,4,10H2
InChIKeyLJNZWEXWPJHXDG-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.11
Rot. Bonds4

About 6-(4-nitrophenyl)hex-5-yn-1-ol

6-(4-nitrophenyl)hex-5-yn-1-ol (PubChem CID 11218263) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-(4-nitrophenyl)hex-5-yn-1-ol.

Molecular Properties

Compound Name6-(4-nitrophenyl)hex-5-yn-1-ol
PubChem CID11218263
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-(4-nitrophenyl)hex-5-yn-1-ol
SMILESO=[N+]([O-])c1ccc(C#CCCCCO)cc1
InChIInChI=1S/C12H13NO3/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,14H,1-2,4,10H2
InChIKeyLJNZWEXWPJHXDG-UHFFFAOYSA-N
XLogP2.11
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.11
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

6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
CID 22678055
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
8-(4-bromophenyl)octa-5,7-diyn-1-ol
CID 122399225

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)hex-5-yn-1-ol?
The IUPAC name of 6-(4-nitrophenyl)hex-5-yn-1-ol (CID 11218263) is 6-(4-nitrophenyl)hex-5-yn-1-ol.
What is the SMILES notation for 6-(4-nitrophenyl)hex-5-yn-1-ol?
The canonical SMILES for 6-(4-nitrophenyl)hex-5-yn-1-ol is O=[N+]([O-])c1ccc(C#CCCCCO)cc1.
What is the InChIKey of 6-(4-nitrophenyl)hex-5-yn-1-ol?
The InChIKey is LJNZWEXWPJHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16/h6-9,14H,1-2,4,10H2.
What are the key properties of 6-(4-nitrophenyl)hex-5-yn-1-ol?
6-(4-nitrophenyl)hex-5-yn-1-ol has a molecular weight of 219.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)hex-5-yn-1-ol is sourced from PubChem (CID 11218263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).