methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate

C17H13BrN2O5 — CID 2208554

IUPACmethyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O5/c1-25-17(22)15(19-13-6-4-12(18)5-7-13)10-16(21)11-2-8-14(9-3-11)20(23)24/h2-10,19H,1H3/b15-10-
InChIKeyYMDNJTUXSUQYFE-GDNBJRDFSA-N
MW405.20 g/mol
LogP3.71
Rot. Bonds6

About methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate

methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate (PubChem CID 2208554) has the molecular formula C17H13BrN2O5 and a molecular weight of 405.20 g/mol. Its IUPAC name is methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
PubChem CID2208554
Molecular FormulaC17H13BrN2O5
Molecular Weight405.20 g/mol
Exact Mass404.00
IUPAC Namemethyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O5/c1-25-17(22)15(19-13-6-4-12(18)5-7-13)10-16(21)11-2-8-14(9-3-11)20(23)24/h2-10,19H,1H3/b15-10-
InChIKeyYMDNJTUXSUQYFE-GDNBJRDFSA-N
XLogP3.71
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ester(24)', '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

(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
CID 790046
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
(Z)-3-anilino-4-methoxy-4-methyl-1-(4-nitrophenyl)pent-2-en-1-one
CID 91872179
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5457889
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747
1-bromo-4-nitrobenzene;ethane
CID 91498714

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate (CID 2208554) is methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate is COC(=O)/C(=C/C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
The InChIKey is YMDNJTUXSUQYFE-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13BrN2O5/c1-25-17(22)15(19-13-6-4-12(18)5-7-13)10-16(21)11-2-8-14(9-3-11)20(23)24/h2-10,19H,1H3/b15-10-.
What are the key properties of methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate?
methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate has a molecular weight of 405.20 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-bromoanilino)-4-(4-nitrophenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 2208554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).