methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

C17H17ClN2O5 — CID 21373291

IUPACmethyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-9(2)19-10(3)15(17(22)25-4)13(16(19)21)8-11-7-12(20(23)24)5-6-14(11)18/h5-9H,1-4H3/b13-8-
InChIKeyMMQYSJTYESOIMD-JYRVWZFOSA-N
MW364.79 g/mol
LogP3.33
Rot. Bonds4

About methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate

methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 21373291) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID21373291
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Namemethyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-9(2)19-10(3)15(17(22)25-4)13(16(19)21)8-11-7-12(20(23)24)5-6-14(11)18/h5-9H,1-4H3/b13-8-
InChIKeyMMQYSJTYESOIMD-JYRVWZFOSA-N
XLogP3.33
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'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

methyl 2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 702783
methyl (4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6139231
methyl 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 6002099
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[(1S)-1-phenylethyl]pyrrole-3-carboxylate
CID 126009562
methyl (4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 94863448
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5048192
methyl (4Z)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]-1-propan-2-ylpyrrole-3-carboxylate
CID 21373289
methyl (4Z)-1-[(2S)-butan-2-yl]-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022883
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate (CID 21373291) is methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is MMQYSJTYESOIMD-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-9(2)19-10(3)15(17(22)25-4)13(16(19)21)8-11-7-12(20(23)24)5-6-14(11)18/h5-9H,1-4H3/b13-8-.
What are the key properties of methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate?
methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 364.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2-chloro-5-nitrophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 21373291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).