methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate

C23H16N2O6 — CID 44604224

IUPACmethyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1[N+](=O)[O-])N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H16N2O6/c1-13(23(28)31-2)20(15-9-3-4-12-18(15)25(29)30)24-21(26)16-10-5-7-14-8-6-11-17(19(14)16)22(24)27/h3-12,20H,1H2,2H3/t20-/m0/s1
InChIKeyNEOOPNSBXWDUMJ-FQEVSTJZSA-N
MW416.39 g/mol
LogP3.81
Rot. Bonds5

About methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate

methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate (PubChem CID 44604224) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate
PubChem CID44604224
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Namemethyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1[N+](=O)[O-])N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H16N2O6/c1-13(23(28)31-2)20(15-9-3-4-12-18(15)25(29)30)24-21(26)16-10-5-7-14-8-6-11-17(19(14)16)22(24)27/h3-12,20H,1H2,2H3/t20-/m0/s1
InChIKeyNEOOPNSBXWDUMJ-FQEVSTJZSA-N
XLogP3.81
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.81
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate
CID 102591556
1-O-ethyl 5-O-methyl 4-methylidene-2-nitro-3-(2-nitrophenyl)pentanedioate
CID 101418654
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
(1S)-3-methoxy-1-(2-nitrophenyl)but-3-en-1-ol
CID 101169097
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
phenyl 2-[hydroxy-(2-nitrophenyl)methyl]prop-2-enoate
CID 15524888

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate (CID 44604224) is methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1[N+](=O)[O-])N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate?
The InChIKey is NEOOPNSBXWDUMJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-13(23(28)31-2)20(15-9-3-4-12-18(15)25(29)30)24-21(26)16-10-5-7-14-8-6-11-17(19(14)16)22(24)27/h3-12,20H,1H2,2H3/t20-/m0/s1.
What are the key properties of methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate?
methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate has a molecular weight of 416.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-(1,3-dioxobenzo[de]isoquinolin-2-yl)-(2-nitrophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 44604224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).