methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

C20H15BrN2O5 — CID 94863414

IUPACmethyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15BrN2O5/c1-12-18(20(25)28-2)17(10-13-5-3-8-16(9-13)23(26)27)19(24)22(12)15-7-4-6-14(21)11-15/h3-11H,1-2H3/b17-10-
InChIKeyPLWDHEIWVSDNAP-YVLHZVERSA-N
MW443.25 g/mol
LogP4.23
Rot. Bonds4

About methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (PubChem CID 94863414) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
PubChem CID94863414
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Namemethyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15BrN2O5/c1-12-18(20(25)28-2)17(10-13-5-3-8-16(9-13)23(26)27)19(24)22(12)15-7-4-6-14(21)11-15/h3-11H,1-2H3/b17-10-
InChIKeyPLWDHEIWVSDNAP-YVLHZVERSA-N
XLogP4.23
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 54.23
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 (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94863401
methyl 1-(4-ethoxycarbonylphenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331363
4-[(Z)-[1-(3-bromophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 2282768
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
methyl 1-(3-bromophenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 3983598
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
methyl 2-methyl-1-(2-methylpropyl)-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 782415
methyl (4Z)-1-(3-methoxypropyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2257353
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
methyl (4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126023079

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate (CID 94863414) is methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
The InChIKey is PLWDHEIWVSDNAP-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-12-18(20(25)28-2)17(10-13-5-3-8-16(9-13)23(26)27)19(24)22(12)15-7-4-6-14(21)11-15/h3-11H,1-2H3/b17-10-.
What are the key properties of methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate has a molecular weight of 443.25 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-bromophenyl)-2-methyl-4-[(3-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 94863414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).