(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one

C21H16ClN3O4 — CID 55772245

IUPAC(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C/c1ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H16ClN3O4/c1-24-17-8-7-14(21(26)15(17)12-23-24)10-13-6-9-20(18(11-13)25(27)28)29-19-5-3-2-4-16(19)22/h2-6,9-12H,7-8H2,1H3/b14-10-
InChIKeyCHELHCABAIHSTC-UVTDQMKNSA-N
MW409.83 g/mol
LogP4.99
Rot. Bonds4

About (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one

(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 55772245) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one
PubChem CID55772245
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESCn1ncc2c1CC/C(=C/c1ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H16ClN3O4/c1-24-17-8-7-14(21(26)15(17)12-23-24)10-13-6-9-20(18(11-13)25(27)28)29-19-5-3-2-4-16(19)22/h2-6,9-12H,7-8H2,1H3/b14-10-
InChIKeyCHELHCABAIHSTC-UVTDQMKNSA-N
XLogP4.99
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.99
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

5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 126806005
(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 47037510
(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 51098986
5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91153117
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27113294
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 71940906
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174
(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303061
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one (CID 55772245) is (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one is Cn1ncc2c1CC/C(=C/c1ccc(Oc3ccccc3Cl)c([N+](=O)[O-])c1)C2=O.
What is the InChIKey of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is CHELHCABAIHSTC-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-24-17-8-7-14(21(26)15(17)12-23-24)10-13-6-9-20(18(11-13)25(27)28)29-19-5-3-2-4-16(19)22/h2-6,9-12H,7-8H2,1H3/b14-10-.
What are the key properties of (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one?
(5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 409.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylidene]-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 55772245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).