(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one

C16H10ClN3O5 — CID 43071469

IUPAC(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN3O5/c1-8-2-3-9(5-14(8)19(22)23)4-11-10-6-15(20(24)25)12(17)7-13(10)18-16(11)21/h2-7H,1H3,(H,18,21)/b11-4+
InChIKeyZKYAZJFNKYRLIB-NYYWCZLTSA-N
MW359.73 g/mol
LogP3.96
Rot. Bonds3

About (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one

(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one (PubChem CID 43071469) has the molecular formula C16H10ClN3O5 and a molecular weight of 359.73 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
PubChem CID43071469
Molecular FormulaC16H10ClN3O5
Molecular Weight359.73 g/mol
Exact Mass359.03
IUPAC Name(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
SMILESCc1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10ClN3O5/c1-8-2-3-9(5-14(8)19(22)23)4-11-10-6-15(20(24)25)12(17)7-13(10)18-16(11)21/h2-7H,1H3,(H,18,21)/b11-4+
InChIKeyZKYAZJFNKYRLIB-NYYWCZLTSA-N
XLogP3.96
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.73
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017
(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43071473
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1360232
(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 47029662
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 57229658
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
(3Z)-3-[(4-chlorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 134104720

Frequently Asked Questions

What is the IUPAC name of (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one (CID 43071469) is (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one is Cc1ccc(/C=C2/C(=O)Nc3cc(Cl)c([N+](=O)[O-])cc32)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one?
The InChIKey is ZKYAZJFNKYRLIB-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H10ClN3O5/c1-8-2-3-9(5-14(8)19(22)23)4-11-10-6-15(20(24)25)12(17)7-13(10)18-16(11)21/h2-7H,1H3,(H,18,21)/b11-4+.
What are the key properties of (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one?
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one has a molecular weight of 359.73 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one is sourced from PubChem (CID 43071469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).