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

C19H16N4O4 — CID 90490019

IUPAC(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1nc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O4/c1-22-19(25)16-5-3-2-4-15(16)17(21-22)12-20-18(24)11-8-13-6-9-14(10-7-13)23(26)27/h2-11H,12H2,1H3,(H,20,24)/b11-8+
InChIKeyFDZCSVVQPJIJAX-DHZHZOJOSA-N
MW364.36 g/mol
LogP2.17
Rot. Bonds5

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

(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 90490019) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID90490019
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1nc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O
InChIInChI=1S/C19H16N4O4/c1-22-19(25)16-5-3-2-4-15(16)17(21-22)12-20-18(24)11-8-13-6-9-14(10-7-13)23(26)27/h2-11H,12H2,1H3,(H,20,24)/b11-8+
InChIKeyFDZCSVVQPJIJAX-DHZHZOJOSA-N
XLogP2.17
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
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

2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-(4-nitroanilino)ethyl]acetamide
CID 9309082
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
(E)-3-(4-nitrophenyl)-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
CID 61000049
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17070188
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
2-methyl-4-(4-nitrophenyl)phthalazin-1-one
CID 19957132
(E)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 90624946
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 90490019) is (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is Cn1nc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c2ccccc2c1=O.
What is the InChIKey of (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is FDZCSVVQPJIJAX-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-22-19(25)16-5-3-2-4-15(16)17(21-22)12-20-18(24)11-8-13-6-9-14(10-7-13)23(26)27/h2-11H,12H2,1H3,(H,20,24)/b11-8+.
What are the key properties of (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 364.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-methyl-4-oxophthalazin-1-yl)methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 90490019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).