methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate

C19H15N3O4 — CID 135938648

IUPACmethyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21)=C(/C)O
InChIInChI=1S/C19H15N3O4/c1-11(23)15(19(25)26-2)16-13-7-3-4-8-14(13)17(21-16)22-18(24)12-6-5-9-20-10-12/h3-10,23H,1-2H3/b15-11-,22-17-
InChIKeyNKNUAGJDQDFUBL-ALNLXFQPSA-N
MW349.35 g/mol
LogP2.48
Rot. Bonds3

About methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate

methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate (PubChem CID 135938648) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
PubChem CID135938648
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
SMILESCOC(=O)/C(C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21)=C(/C)O
InChIInChI=1S/C19H15N3O4/c1-11(23)15(19(25)26-2)16-13-7-3-4-8-14(13)17(21-16)22-18(24)12-6-5-9-20-10-12/h3-10,23H,1-2H3/b15-11-,22-17-
InChIKeyNKNUAGJDQDFUBL-ALNLXFQPSA-N
XLogP2.48
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135956237
methyl (Z)-2-[3-(4-chlorobenzoyl)iminoisoindol-1-yl]-3-hydroxybut-2-enoate
CID 135956185
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535386
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
(111C)methyl pyridine-3-carboxylate
CID 11309537
(2-methoxyphenyl)-pyridin-3-ylmethanone
CID 18357321
(E)-2-(methoxycarbonylamino)-3-phenyl-3-pyridin-3-ylprop-2-enoic acid
CID 118356453
methyl (E)-2-phenyl-3-pyridin-3-ylprop-2-enoate
CID 5376942
N-[3-methyl-5-phenyl-4-(4-phenylphenyl)-1,3-thiazol-2-ylidene]pyridine-3-carboxamide
CID 3448125
methyl 2-(carbamoyliminomethyl)-3-hydroxy-3-pyridin-3-ylprop-2-enoate
CID 173301593
formonitrile;1-pyridin-3-ylethanone
CID 174750729

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate (CID 135938648) is methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate is COC(=O)/C(C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21)=C(/C)O.
What is the InChIKey of methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The InChIKey is NKNUAGJDQDFUBL-ALNLXFQPSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11(23)15(19(25)26-2)16-13-7-3-4-8-14(13)17(21-16)22-18(24)12-6-5-9-20-10-12/h3-10,23H,1-2H3/b15-11-,22-17-.
What are the key properties of methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate has a molecular weight of 349.35 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135938648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).