N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine

C17H15ClN2O — CID 142560335

IUPACN-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine
SMILESON=Cc1cnc(C#CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN2O/c18-17-11-16(19-12-15(17)13-20-21)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13,21H,2,5,9H2
InChIKeyPTCHIPUFSJEDSX-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.92
Rot. Bonds4

About N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine

N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine (PubChem CID 142560335) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine
PubChem CID142560335
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine
SMILESON=Cc1cnc(C#CCCCc2ccccc2)cc1Cl
InChIInChI=1S/C17H15ClN2O/c18-17-11-16(19-12-15(17)13-20-21)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13,21H,2,5,9H2
InChIKeyPTCHIPUFSJEDSX-UHFFFAOYSA-N
XLogP3.92
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine (CID 142560335) is N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine is ON=Cc1cnc(C#CCCCc2ccccc2)cc1Cl.
What is the InChIKey of N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine?
The InChIKey is PTCHIPUFSJEDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-17-11-16(19-12-15(17)13-20-21)10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,11-13,21H,2,5,9H2.
What are the key properties of N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine?
N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine has a molecular weight of 298.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-6-(5-phenylpent-1-ynyl)-3-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 142560335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).