2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

C19H16ClN3O2 — CID 87550873

IUPAC2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H16ClN3O2/c20-17-7-2-6-16(14-17)5-1-4-15-9-12-22(13-10-15)19-18(23(24)25)8-3-11-21-19/h2-4,6-8,11,14H,9-10,12-13H2
InChIKeyNTDNSTJWFZRSLJ-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.22
Rot. Bonds2

About 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine

2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (PubChem CID 87550873) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
PubChem CID87550873
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H16ClN3O2/c20-17-7-2-6-16(14-17)5-1-4-15-9-12-22(13-10-15)19-18(23(24)25)8-3-11-21-19/h2-4,6-8,11,14H,9-10,12-13H2
InChIKeyNTDNSTJWFZRSLJ-UHFFFAOYSA-N
XLogP4.22
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine (CID 87550873) is 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
The InChIKey is NTDNSTJWFZRSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-17-7-2-6-16(14-17)5-1-4-15-9-12-22(13-10-15)19-18(23(24)25)8-3-11-21-19/h2-4,6-8,11,14H,9-10,12-13H2.
What are the key properties of 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine?
2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine has a molecular weight of 353.81 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-chlorophenyl)prop-2-ynylidene]piperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 87550873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).