(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C14H16ClNO5 — CID 6434175

IUPAC(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C10H12ClNO.C4H4O4/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9;5-3(6)1-2-4(7)8/h2-4,9,12H,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFGIKTYNIBAOPGF-BTJKTKAUSA-N
MW313.74 g/mol
LogP-0.79
Rot. Bonds4

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6434175) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6434175
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C10H12ClNO.C4H4O4/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9;5-3(6)1-2-4(7)8/h2-4,9,12H,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFGIKTYNIBAOPGF-BTJKTKAUSA-N
XLogP-0.79
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6434175) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH2+]CC1Cc2cc(Cl)ccc2O1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is FGIKTYNIBAOPGF-BTJKTKAUSA-N. The full InChI is InChI=1S/C10H12ClNO.C4H4O4/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9;5-3(6)1-2-4(7)8/h2-4,9,12H,5-6H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 313.74 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6434175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).