(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide

C19H20N4O4 — CID 122277337

IUPAC(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C19H20N4O4/c24-18(10-7-14-5-8-16(9-6-14)23(26)27)20-11-12-22-19(25)13-15-3-1-2-4-17(15)21-22/h5-10,13H,1-4,11-12H2,(H,20,24)/b10-7+
InChIKeyCECFNTZFNDKWPA-JXMROGBWSA-N
MW368.39 g/mol
LogP1.86
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide

(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide (PubChem CID 122277337) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
PubChem CID122277337
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc2c(cc1=O)CCCC2
InChIInChI=1S/C19H20N4O4/c24-18(10-7-14-5-8-16(9-6-14)23(26)27)20-11-12-22-19(25)13-15-3-1-2-4-17(15)21-22/h5-10,13H,1-4,11-12H2,(H,20,24)/b10-7+
InChIKeyCECFNTZFNDKWPA-JXMROGBWSA-N
XLogP1.86
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.86
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-(4-nitrophenyl)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]acetamide
CID 122280460
(E)-3-(4-nitrophenyl)-N-[2-(4,5,6,7-tetrahydroindazol-1-yl)ethyl]prop-2-enamide
CID 90613842
(E)-N-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122277976
2-chloro-5-nitro-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]benzamide
CID 122280413
4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277638
(E)-N-[2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 122280480
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
3-methyl-4-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277359
(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
(E)-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 121033744
(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
2-methyl-5-nitro-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzenesulfonamide
CID 122277639

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide (CID 122277337) is (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCn1nc2c(cc1=O)CCCC2.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide?
The InChIKey is CECFNTZFNDKWPA-JXMROGBWSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-18(10-7-14-5-8-16(9-6-14)23(26)27)20-11-12-22-19(25)13-15-3-1-2-4-17(15)21-22/h5-10,13H,1-4,11-12H2,(H,20,24)/b10-7+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 122277337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).