(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one

C21H16N2O6 — CID 6889422

IUPAC(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C\c1c(O)ccc3cc([N+](=O)[O-])ccc13)C(=O)N2
InChIInChI=1S/C21H16N2O6/c1-28-19-9-14-16(21(25)22-17(14)10-20(19)29-2)8-15-13-5-4-12(23(26)27)7-11(13)3-6-18(15)24/h3-10,24H,1-2H3,(H,22,25)/b16-8+
InChIKeyGNRXJDLMHDXJHZ-LZYBPNLTSA-N
MW392.37 g/mol
LogP3.96
Rot. Bonds4

About (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one

(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one (PubChem CID 6889422) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
PubChem CID6889422
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one
SMILESCOc1cc2c(cc1OC)/C(=C\c1c(O)ccc3cc([N+](=O)[O-])ccc13)C(=O)N2
InChIInChI=1S/C21H16N2O6/c1-28-19-9-14-16(21(25)22-17(14)10-20(19)29-2)8-15-13-5-4-12(23(26)27)7-11(13)3-6-18(15)24/h3-10,24H,1-2H3,(H,22,25)/b16-8+
InChIKeyGNRXJDLMHDXJHZ-LZYBPNLTSA-N
XLogP3.96
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one (CID 6889422) is (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one is COc1cc2c(cc1OC)/C(=C\c1c(O)ccc3cc([N+](=O)[O-])ccc13)C(=O)N2.
What is the InChIKey of (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
The InChIKey is GNRXJDLMHDXJHZ-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H16N2O6/c1-28-19-9-14-16(21(25)22-17(14)10-20(19)29-2)8-15-13-5-4-12(23(26)27)7-11(13)3-6-18(15)24/h3-10,24H,1-2H3,(H,22,25)/b16-8+.
What are the key properties of (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one?
(3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one has a molecular weight of 392.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2-hydroxy-6-nitronaphthalen-1-yl)methylidene]-5,6-dimethoxy-1H-indol-2-one is sourced from PubChem (CID 6889422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).