3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one

C15H13ClN2O — CID 877830

IUPAC3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Cl)cn2)cc1
InChIInChI=1S/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-17-15-7-6-13(16)10-18-15/h2-10H,1H3,(H,17,18)
InChIKeyOSESGYKFSNGMFI-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.85
Rot. Bonds4

About 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one

3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 877830) has the molecular formula C15H13ClN2O and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID877830
Molecular FormulaC15H13ClN2O
Molecular Weight272.74 g/mol
Exact Mass272.07
IUPAC Name3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Cl)cn2)cc1
InChIInChI=1S/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-17-15-7-6-13(16)10-18-15/h2-10H,1H3,(H,17,18)
InChIKeyOSESGYKFSNGMFI-UHFFFAOYSA-N
XLogP3.85
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one (CID 877830) is 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=CNc2ccc(Cl)cn2)cc1.
What is the InChIKey of 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is OSESGYKFSNGMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O/c1-11-2-4-12(5-3-11)14(19)8-9-17-15-7-6-13(16)10-18-15/h2-10H,1H3,(H,17,18).
What are the key properties of 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one?
3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 272.74 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-pyridinyl)amino]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 877830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).