6-(4-nitrophenyl)hex-5-ynylazanium chloride

C12H15ClN2O2 — CID 121013113

IUPAC6-(4-nitrophenyl)hex-5-ynylazanium chloride
SMILES[Cl-].[NH3+]CCCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O2.ClH/c13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(15)16;/h6-9H,1-2,4,10,13H2;1H
InChIKeyRUAWSGOQDZKMIS-UHFFFAOYSA-N
MW254.72 g/mol
LogP-1.64
Rot. Bonds4

About 6-(4-nitrophenyl)hex-5-ynylazanium chloride

6-(4-nitrophenyl)hex-5-ynylazanium chloride (PubChem CID 121013113) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-(4-nitrophenyl)hex-5-ynylazanium chloride.

Molecular Properties

Compound Name6-(4-nitrophenyl)hex-5-ynylazanium chloride
PubChem CID121013113
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-(4-nitrophenyl)hex-5-ynylazanium chloride
SMILES[Cl-].[NH3+]CCCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O2.ClH/c13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(15)16;/h6-9H,1-2,4,10,13H2;1H
InChIKeyRUAWSGOQDZKMIS-UHFFFAOYSA-N
XLogP-1.64
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-yn-1-ol
CID 11218263
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
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
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitrophenyl)hex-5-ynylazanium chloride?
The IUPAC name of 6-(4-nitrophenyl)hex-5-ynylazanium chloride (CID 121013113) is 6-(4-nitrophenyl)hex-5-ynylazanium chloride.
What is the SMILES notation for 6-(4-nitrophenyl)hex-5-ynylazanium chloride?
The canonical SMILES for 6-(4-nitrophenyl)hex-5-ynylazanium chloride is [Cl-].[NH3+]CCCCC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-nitrophenyl)hex-5-ynylazanium chloride?
The InChIKey is RUAWSGOQDZKMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(15)16;/h6-9H,1-2,4,10,13H2;1H.
What are the key properties of 6-(4-nitrophenyl)hex-5-ynylazanium chloride?
6-(4-nitrophenyl)hex-5-ynylazanium chloride has a molecular weight of 254.72 g/mol, XLogP of -1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitrophenyl)hex-5-ynylazanium chloride is sourced from PubChem (CID 121013113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).