tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

C21H19N3O5 — CID 163323137

IUPACtert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C21H19N3O5/c1-21(2,3)29-19(25)11-8-14-12-16(24(27)28)9-10-18(14)23-20(26)17-7-5-4-6-15(17)13-22-23/h4-13H,1-3H3/b11-8+
InChIKeyQERPVGLSHVROJJ-DHZHZOJOSA-N
MW393.40 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate

tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (PubChem CID 163323137) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
PubChem CID163323137
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Nametert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O
InChIInChI=1S/C21H19N3O5/c1-21(2,3)29-19(25)11-8-14-12-16(24(27)28)9-10-18(14)23-20(26)17-7-5-4-6-15(17)13-22-23/h4-13H,1-3H3/b11-8+
InChIKeyQERPVGLSHVROJJ-DHZHZOJOSA-N
XLogP3.65
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-ethylhexyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323160
methyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323081
2-ethylhexyl (E)-3-[5-bromo-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate
CID 163323150
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
6-nitro-2-phenylphthalazin-1-one
CID 86148503
3-nitro-4-(1-oxophthalazin-2-yl)benzenesulfonamide
CID 5097726
tert-butyl (E)-3-[4-(4-nitrophenoxy)-3-pyridinyl]prop-2-enoate
CID 59853007
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
2-(4-nitroanilino)phthalazin-1-one
CID 175939921
2-(2,4-dinitrophenyl)-7,8-dimethoxyphthalazin-1-one
CID 4749953
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate (CID 163323137) is tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cc([N+](=O)[O-])ccc1-n1ncc2ccccc2c1=O.
What is the InChIKey of tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
The InChIKey is QERPVGLSHVROJJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-21(2,3)29-19(25)11-8-14-12-16(24(27)28)9-10-18(14)23-20(26)17-7-5-4-6-15(17)13-22-23/h4-13H,1-3H3/b11-8+.
What are the key properties of tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate?
tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate has a molecular weight of 393.40 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[5-nitro-2-(1-oxophthalazin-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 163323137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).