methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

C17H11NO6 — CID 18823738

IUPACmethyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1[N+](=O)[O-])O2
InChIInChI=1S/C17H11NO6/c1-23-17(20)11-6-7-14-12(8-11)16(19)15(24-14)9-10-4-2-3-5-13(10)18(21)22/h2-9H,1H3/b15-9-
InChIKeyCYPCTXFJLZTRQC-DHDCSXOGSA-N
MW325.28 g/mol
LogP3.00
Rot. Bonds3

About methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (PubChem CID 18823738) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
PubChem CID18823738
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Namemethyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1[N+](=O)[O-])O2
InChIInChI=1S/C17H11NO6/c1-23-17(20)11-6-7-14-12(8-11)16(19)15(24-14)9-10-4-2-3-5-13(10)18(21)22/h2-9H,1H3/b15-9-
InChIKeyCYPCTXFJLZTRQC-DHDCSXOGSA-N
XLogP3.00
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 2144472
(2E)-6-hydroxy-2-[(2-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 24506556
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 6535313
(2E)-6-methyl-2-[(2-nitrophenyl)methylidene]furo[3,2-c]pyran-3,4-dione
CID 177418726
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 5264393
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3-nitrobenzoate
CID 18835929
(2Z)-2-[(2-hydroxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823576
[(2Z)-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3-nitrobenzoate
CID 6535136
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
CID 90486703

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (CID 18823738) is methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)/C(=C/c1ccccc1[N+](=O)[O-])O2.
What is the InChIKey of methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The InChIKey is CYPCTXFJLZTRQC-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11NO6/c1-23-17(20)11-6-7-14-12(8-11)16(19)15(24-14)9-10-4-2-3-5-13(10)18(21)22/h2-9H,1H3/b15-9-.
What are the key properties of methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 18823738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).