2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate

C20H19N3O5 — CID 4564475

IUPAC2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-13-17(19(24)28-12-11-14-5-3-2-4-6-14)18(22-20(25)21-13)15-7-9-16(10-8-15)23(26)27/h2-10,17-18H,1,11-12H2,(H2,21,22,25)
InChIKeyQNPMUTNBGMBYDX-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.86
Rot. Bonds6

About 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate

2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 4564475) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID4564475
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1C(=O)OCCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-13-17(19(24)28-12-11-14-5-3-2-4-6-14)18(22-20(25)21-13)15-7-9-16(10-8-15)23(26)27/h2-10,17-18H,1,11-12H2,(H2,21,22,25)
InChIKeyQNPMUTNBGMBYDX-UHFFFAOYSA-N
XLogP2.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 4067959
2-phenylethyl 4-methylidene-2-oxo-6-(3,4,5-trimethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 5083805
2-phenylethyl 4-(3-methoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3321046
benzyl 4-methylidene-2-oxo-6-(4-phenylmethoxyphenyl)-1,3-diazinane-5-carboxylate
CID 3648309
benzyl 4-(4-ethylphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4674277
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
butyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2054905
pentyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167715
2-propan-2-yloxyethyl (4S,5S)-4-[4-(dimethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2053245
2,2,2-trichloroethyl 4-(4-chlorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 3562727
ethyl (5R,6S)-4-methylidene-2-oxo-6-(4-propoxyphenyl)-1,3-diazinane-5-carboxylate
CID 2141555

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 4564475) is 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate is C=C1NC(=O)NC(c2ccc([N+](=O)[O-])cc2)C1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is QNPMUTNBGMBYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13-17(19(24)28-12-11-14-5-3-2-4-6-14)18(22-20(25)21-13)15-7-9-16(10-8-15)23(26)27/h2-10,17-18H,1,11-12H2,(H2,21,22,25).
What are the key properties of 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 4564475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).