N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine

C12H12N2O3 — CID 75041346

IUPACN-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(C#CCCCC=NO)cc1
InChIInChI=1S/C12H12N2O3/c15-13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(16)17/h6-10,15H,1-2,4H2
InChIKeyPILQJVZJELCSLY-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.58
Rot. Bonds4

About N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine

N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine (PubChem CID 75041346) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine.

Molecular Properties

Compound NameN-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
PubChem CID75041346
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC NameN-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(C#CCCCC=NO)cc1
InChIInChI=1S/C12H12N2O3/c15-13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(16)17/h6-10,15H,1-2,4H2
InChIKeyPILQJVZJELCSLY-UHFFFAOYSA-N
XLogP2.58
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
CID 144651559
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
N-(5-phenylpent-4-ynylidene)hydroxylamine
CID 168876172
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
3-[4-(4-nitrophenoxy)phenyl]prop-2-yn-1-ol
CID 23345648
1,4-dinitrobenzene;nitrous acid
CID 174371180

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine?
The IUPAC name of N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine (CID 75041346) is N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine.
What is the SMILES notation for N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine?
The canonical SMILES for N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine is O=[N+]([O-])c1ccc(C#CCCCC=NO)cc1.
What is the InChIKey of N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine?
The InChIKey is PILQJVZJELCSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-13-10-4-2-1-3-5-11-6-8-12(9-7-11)14(16)17/h6-10,15H,1-2,4H2.
What are the key properties of N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine?
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine has a molecular weight of 232.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine is sourced from PubChem (CID 75041346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).