2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

C16H14N2O2 — CID 24824996

IUPAC2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)/C=C/c2ccncc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-17-14-5-3-2-4-13(16(14)20)15(19)7-6-12-8-10-18-11-9-12/h2-11H,1H3,(H,17,20)/b7-6+
InChIKeySKNCSYSGXXKLTM-VOTSOKGWSA-N
MW266.30 g/mol
LogP2.38
Rot. Bonds4

About 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one

2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 24824996) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
PubChem CID24824996
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one
SMILESCNc1ccccc(C(=O)/C=C/c2ccncc2)c1=O
InChIInChI=1S/C16H14N2O2/c1-17-14-5-3-2-4-13(16(14)20)15(19)7-6-12-8-10-18-11-9-12/h2-11H,1H3,(H,17,20)/b7-6+
InChIKeySKNCSYSGXXKLTM-VOTSOKGWSA-N
XLogP2.38
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-bromophenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 71966616
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811
2-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-7-(methylamino)cyclohepta-2,4,6-trien-1-one
CID 24824998
(E)-1-[2-(methylamino)phenyl]-3-(4-pyrrolidin-1-ylphenyl)prop-2-en-1-one
CID 101387457
(E)-1-phenyl-3-pyridin-4-ylprop-2-en-1-one
CID 5357476
(E)-3-phenyl-1-pyridin-4-ylprop-2-en-1-one
CID 5355548
N-[2-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 175343363
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
N-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]phenyl]-2-(methylamino)benzamide
CID 171390806
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
CID 6446395

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one (CID 24824996) is 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one is CNc1ccccc(C(=O)/C=C/c2ccncc2)c1=O.
What is the InChIKey of 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is SKNCSYSGXXKLTM-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-17-14-5-3-2-4-13(16(14)20)15(19)7-6-12-8-10-18-11-9-12/h2-11H,1H3,(H,17,20)/b7-6+.
What are the key properties of 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one?
2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-7-[(E)-3-pyridin-4-ylprop-2-enoyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 24824996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).