methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate

C12H11NO6 — CID 121003860

IUPACmethyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1Oc2cc([N+](=O)[O-])ccc2C1O
InChIInChI=1S/C12H11NO6/c1-18-11(14)5-4-9-12(15)8-3-2-7(13(16)17)6-10(8)19-9/h2-6,9,12,15H,1H3/b5-4+
InChIKeyVEKCAWJEFKVQHK-SNAWJCMRSA-N
MW265.22 g/mol
LogP1.12
Rot. Bonds3

About methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate

methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate (PubChem CID 121003860) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
PubChem CID121003860
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Namemethyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1Oc2cc([N+](=O)[O-])ccc2C1O
InChIInChI=1S/C12H11NO6/c1-18-11(14)5-4-9-12(15)8-3-2-7(13(16)17)6-10(8)19-9/h2-6,9,12,15H,1H3/b5-4+
InChIKeyVEKCAWJEFKVQHK-SNAWJCMRSA-N
XLogP1.12
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 4-(3-nitrophenyl)-4-oxobut-2-enoate
CID 165356420
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
methyl 5-nitro-2-(oxiran-2-yl)benzoate
CID 10900226
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
N-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
1-N,3-N-bis(2-methoxy-4-nitrophenyl)benzene-1,3-dicarboxamide
CID 4588723
methyl 5-nitro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14468425
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate (CID 121003860) is methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate is COC(=O)/C=C/C1Oc2cc([N+](=O)[O-])ccc2C1O.
What is the InChIKey of methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate?
The InChIKey is VEKCAWJEFKVQHK-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11NO6/c1-18-11(14)5-4-9-12(15)8-3-2-7(13(16)17)6-10(8)19-9/h2-6,9,12,15H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate?
methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate has a molecular weight of 265.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-hydroxy-6-nitro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 121003860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).