propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid

C12H10Br6O5 — CID 174850077

IUPACpropan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
SMILESCCCO.O=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br
InChIInChI=1S/C9H2Br6O4.C3H8O/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12;1-2-3-4/h(H,16,17)(H,18,19);4H,2-3H2,1H3
InChIKeyJHHDIOAEFJTYLQ-UHFFFAOYSA-N
MW713.63 g/mol
LogP6.05
Rot. Bonds3

About propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid

propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid (PubChem CID 174850077) has the molecular formula C12H10Br6O5 and a molecular weight of 713.63 g/mol. Its IUPAC name is propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Namepropan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
PubChem CID174850077
Molecular FormulaC12H10Br6O5
Molecular Weight713.63 g/mol
Exact Mass707.56
IUPAC Namepropan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid
SMILESCCCO.O=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br
InChIInChI=1S/C9H2Br6O4.C3H8O/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12;1-2-3-4/h(H,16,17)(H,18,19);4H,2-3H2,1H3
InChIKeyJHHDIOAEFJTYLQ-UHFFFAOYSA-N
XLogP6.05
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid (CID 174850077) is propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid is CCCO.O=C(O)c1c(Br)c(Br)c(Br)c(C(=O)O)c1C(Br)(Br)Br.
What is the InChIKey of propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
The InChIKey is JHHDIOAEFJTYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Br6O4.C3H8O/c10-4-1(7(16)17)3(9(13,14)15)2(8(18)19)5(11)6(4)12;1-2-3-4/h(H,16,17)(H,18,19);4H,2-3H2,1H3.
What are the key properties of propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid?
propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid has a molecular weight of 713.63 g/mol, XLogP of 6.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-1-ol;4,5,6-tribromo-2-(tribromomethyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174850077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).