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

C10H8Br3NO2 — CID 5383024

IUPAC(Z)-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-RQOWECAXSA-N
MW413.89 g/mol
LogP4.04
Rot. Bonds2

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

(Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid (PubChem CID 5383024) has the molecular formula C10H8Br3NO2 and a molecular weight of 413.89 g/mol. Its IUPAC name is (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
PubChem CID5383024
Molecular FormulaC10H8Br3NO2
Molecular Weight413.89 g/mol
Exact Mass410.81
IUPAC Name(Z)-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-RQOWECAXSA-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

(E)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
CID 6037497
ethyl (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoate
CID 54606836
3-(3-Amino-2,4,6-tribromophenyl)propionic acid
CID 19848358
3-(4-Amino-3,5-dibromophenyl)prop-2-enoic acid
CID 57082131
(2E)-3-(3-Amino-4-bromophenyl)prop-2-enoic acid
CID 91687056
(E)-3-[2,4,6-tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
CID 174221677
3-[2,4,6-Tribromo-3-(carboxyamino)phenyl]prop-2-enoic acid
CID 174221678
2-[(3-Amino-2,4,6-tribromophenyl)methyl]butanoic acid
CID 88140
Ethyl 3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoate
CID 293238
3-(3-Amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid
CID 293245
(2E)-2-[(3-amino-2,4,6-tribromophenyl)methylidene]butanoic acid
CID 6912881
Acetic acid;2,4-dibromo-3,6-dimethylaniline
CID 24213491

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid (CID 5383024) is (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
The InChIKey is SBNZUKHVVNNXMZ-RQOWECAXSA-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 (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid?
(Z)-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 (Z)-3-(3-amino-2,4,6-tribromophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 5383024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).