(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid

C10H8Br3NO2 — CID 6037497

IUPAC(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Br)cc(Br)c(N)c1Br)C(=O)O
InChIInChI=1S/C10H8Br3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h2-3H,14H2,1H3,(H,15,16)/b4-2+
InChIKeySBNZUKHVVNNXMZ-DUXPYHPUSA-N
MW413.89 g/mol
LogP4.04
Rot. Bonds2

About (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid

(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid (PubChem CID 6037497) has the molecular formula C10H8Br3NO2 and a molecular weight of 413.89 g/mol. Its IUPAC name is (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
PubChem CID6037497
Molecular FormulaC10H8Br3NO2
Molecular Weight413.89 g/mol
Exact Mass410.81
IUPAC Name(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Br)cc(Br)c(N)c1Br)C(=O)O
InChIInChI=1S/C10H8Br3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h2-3H,14H2,1H3,(H,15,16)/b4-2+
InChIKeySBNZUKHVVNNXMZ-DUXPYHPUSA-N
XLogP4.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 88140
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CID 293238
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CID 293245
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CID 6912881
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CID 24213491

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid (CID 6037497) is (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1c(Br)cc(Br)c(N)c1Br)C(=O)O.
What is the InChIKey of (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The InChIKey is SBNZUKHVVNNXMZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8Br3NO2/c1-4(10(15)16)2-5-6(11)3-7(12)9(14)8(5)13/h2-3H,14H2,1H3,(H,15,16)/b4-2+.
What are the key properties of (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid has a molecular weight of 413.89 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 6037497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).