4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one

C15H7Cl2NO6 — CID 165343060

IUPAC4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cc(O)c(O)c([N+](=O)[O-])c2)Oc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H7Cl2NO6/c16-7-1-2-8(17)15-12(7)14(21)11(24-15)5-6-3-9(18(22)23)13(20)10(19)4-6/h1-5,19-20H
InChIKeyBSYBLDQLDFKAAN-UHFFFAOYSA-N
MW368.13 g/mol
LogP3.93
Rot. Bonds2

About 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one

4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one (PubChem CID 165343060) has the molecular formula C15H7Cl2NO6 and a molecular weight of 368.13 g/mol. Its IUPAC name is 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one
PubChem CID165343060
Molecular FormulaC15H7Cl2NO6
Molecular Weight368.13 g/mol
Exact Mass366.97
IUPAC Name4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one
SMILESO=C1C(=Cc2cc(O)c(O)c([N+](=O)[O-])c2)Oc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C15H7Cl2NO6/c16-7-1-2-8(17)15-12(7)14(21)11(24-15)5-6-3-9(18(22)23)13(20)10(19)4-6/h1-5,19-20H
InChIKeyBSYBLDQLDFKAAN-UHFFFAOYSA-N
XLogP3.93
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.13
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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

4,7-dichloro-2-[(3-chloro-4-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 171131524
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one
CID 9184837
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
6-hydroxy-2-[(4-hydroxy-3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4523806
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424
(4Z)-4-[(3-chloro-4-hydroxy-5-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6298149
1-chloro-4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2-nitrobenzene
CID 125465323
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one (CID 165343060) is 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one is O=C1C(=Cc2cc(O)c(O)c([N+](=O)[O-])c2)Oc2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is BSYBLDQLDFKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Cl2NO6/c16-7-1-2-8(17)15-12(7)14(21)11(24-15)5-6-3-9(18(22)23)13(20)10(19)4-6/h1-5,19-20H.
What are the key properties of 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one?
4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 368.13 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-2-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 165343060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).