3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid

C19H13ClN2O6 — CID 7503879

IUPAC3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN2O6/c20-15-6-5-11(10-16(15)22(27)28)9-14-12-3-1-2-4-13(12)18(25)21(19(14)26)8-7-17(23)24/h1-6,9-10H,7-8H2,(H,23,24)/b14-9-
InChIKeyJUHIZRAMNOCPSX-ZROIWOOFSA-N
MW400.77 g/mol
LogP3.25
Rot. Bonds5

About 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid

3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (PubChem CID 7503879) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
PubChem CID7503879
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O
InChIInChI=1S/C19H13ClN2O6/c20-15-6-5-11(10-16(15)22(27)28)9-14-12-3-1-2-4-13(12)18(25)21(19(14)26)8-7-17(23)24/h1-6,9-10H,7-8H2,(H,23,24)/b14-9-
InChIKeyJUHIZRAMNOCPSX-ZROIWOOFSA-N
XLogP3.25
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.25
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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367660
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
3-[(4Z)-4-[[4-(difluoromethoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7503864
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
2-[(4-methoxyphenyl)methyl]-4-[(3-nitro-4-propan-2-ylphenyl)methylidene]isoquinoline-1,3-dione
CID 4969251
3-[(4Z)-1,3-dioxo-4-[(4-propan-2-ylphenyl)methylidene]isoquinolin-2-yl]propanoate
CID 8538518
3-[(4Z)-4-[(3-fluorophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoate
CID 9041575
2-[(4Z)-1,3-dioxo-4-[(4-phenylphenyl)methylidene]isoquinolin-2-yl]acetic acid
CID 9367828
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chloro-3-nitrophenyl)carbamothioate
CID 42603862
3-[5-benzylidene-3-(2-carboxyethyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoic acid
CID 3061003

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid (CID 7503879) is 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C1=O.
What is the InChIKey of 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
The InChIKey is JUHIZRAMNOCPSX-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-15-6-5-11(10-16(15)22(27)28)9-14-12-3-1-2-4-13(12)18(25)21(19(14)26)8-7-17(23)24/h1-6,9-10H,7-8H2,(H,23,24)/b14-9-.
What are the key properties of 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid?
3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid has a molecular weight of 400.77 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 7503879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).