(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride

C16H16ClN3O3 — CID 166771212

IUPAC(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride
SMILESCl.Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1
InChIInChI=1S/C16H15N3O3.ClH/c1-19-13(4-5-14(19)7-9-16(21)18-22)6-8-15(20)12-3-2-10-17-11-12;/h2-11,22H,1H3,(H,18,21);1H/b8-6+,9-7+;
InChIKeyKMMWNMNMVNWRCK-SLGVWIAZSA-N
MW333.78 g/mol
LogP2.26
Rot. Bonds5

About (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride

(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride (PubChem CID 166771212) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride
PubChem CID166771212
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride
SMILESCl.Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1
InChIInChI=1S/C16H15N3O3.ClH/c1-19-13(4-5-14(19)7-9-16(21)18-22)6-8-15(20)12-3-2-10-17-11-12;/h2-11,22H,1H3,(H,18,21);1H/b8-6+,9-7+;
InChIKeyKMMWNMNMVNWRCK-SLGVWIAZSA-N
XLogP2.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-fluoro-4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 73035687
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
N-[4-(3-oxo-3-pyridin-3-ylprop-1-enyl)phenyl]acetamide
CID 622324
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379
3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 78574297
methyl (E)-3-[1-methyl-5-[(E)-3-oxo-3-pyrazin-2-ylprop-1-enyl]pyrrol-2-yl]prop-2-enoate
CID 146347189
(E)-3-pyridin-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 19553305
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11659345
(E)-5,5,5-trifluoro-1-pyridin-3-ylpent-2-en-1-one
CID 19554973
(E)-3-(3-bromo-4-fluorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7514892

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride (CID 166771212) is (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride is Cl.Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1.
What is the InChIKey of (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride?
The InChIKey is KMMWNMNMVNWRCK-SLGVWIAZSA-N. The full InChI is InChI=1S/C16H15N3O3.ClH/c1-19-13(4-5-14(19)7-9-16(21)18-22)6-8-15(20)12-3-2-10-17-11-12;/h2-11,22H,1H3,(H,18,21);1H/b8-6+,9-7+;.
What are the key properties of (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride?
(E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride has a molecular weight of 333.78 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-methyl-5-[(E)-3-oxo-3-pyridin-3-ylprop-1-enyl]pyrrol-2-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 166771212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).