dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate

C16H15NO5 — CID 168566197

IUPACdimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2cc(O)ccc12)C(=O)OC
InChIInChI=1S/C16H15NO5/c1-21-15(19)9-14(16(20)22-2)17-13-5-3-4-10-8-11(18)6-7-12(10)13/h3-9,17-18H,1-2H3/b14-9+
InChIKeyITIFDINSGXMFKK-NTEUORMPSA-N
MW301.30 g/mol
LogP2.19
Rot. Bonds4

About dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate

dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate (PubChem CID 168566197) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
PubChem CID168566197
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namedimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2cc(O)ccc12)C(=O)OC
InChIInChI=1S/C16H15NO5/c1-21-15(19)9-14(16(20)22-2)17-13-5-3-4-10-8-11(18)6-7-12(10)13/h3-9,17-18H,1-2H3/b14-9+
InChIKeyITIFDINSGXMFKK-NTEUORMPSA-N
XLogP2.19
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
CID 168567940
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
N-(6-hydroxynaphthalen-1-yl)-2-methylpropanamide
CID 170421531
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
(6-hydroxynaphthalen-1-yl)thiourea
CID 28689410
dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate (CID 168566197) is dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2cc(O)ccc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate?
The InChIKey is ITIFDINSGXMFKK-NTEUORMPSA-N. The full InChI is InChI=1S/C16H15NO5/c1-21-15(19)9-14(16(20)22-2)17-13-5-3-4-10-8-11(18)6-7-12(10)13/h3-9,17-18H,1-2H3/b14-9+.
What are the key properties of dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate has a molecular weight of 301.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).