(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide

C18H14N4O4 — CID 7626551

IUPAC(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O4/c23-17(10-7-12-5-8-13(9-6-12)22(25)26)19-11-16-14-3-1-2-4-15(14)18(24)21-20-16/h1-10H,11H2,(H,19,23)(H,21,24)/b10-7+
InChIKeyWQOQOIJYVQWAJC-JXMROGBWSA-N
MW350.33 g/mol
LogP2.16
Rot. Bonds5

About (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide (PubChem CID 7626551) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide
PubChem CID7626551
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H14N4O4/c23-17(10-7-12-5-8-13(9-6-12)22(25)26)19-11-16-14-3-1-2-4-15(14)18(24)21-20-16/h1-10H,11H2,(H,19,23)(H,21,24)/b10-7+
InChIKeyWQOQOIJYVQWAJC-JXMROGBWSA-N
XLogP2.16
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide (CID 7626551) is (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide?
The InChIKey is WQOQOIJYVQWAJC-JXMROGBWSA-N. The full InChI is InChI=1S/C18H14N4O4/c23-17(10-7-12-5-8-13(9-6-12)22(25)26)19-11-16-14-3-1-2-4-15(14)18(24)21-20-16/h1-10H,11H2,(H,19,23)(H,21,24)/b10-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide has a molecular weight of 350.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]prop-2-enamide is sourced from PubChem (CID 7626551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).