2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine

C9H12BrCl2NO2 — CID 88645339

IUPAC2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine
SMILESCC(Br)C(=O)O.NC1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C6H7Cl2N.C3H5BrO2/c7-6(8)3-1-2-5(9)4-6;1-2(4)3(5)6/h1-3H,4,9H2;2H,1H3,(H,5,6)
InChIKeyVKNQHJHGYIGWMG-UHFFFAOYSA-N
MW317.01 g/mol
LogP2.82
Rot. Bonds1

About 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine

2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine (PubChem CID 88645339) has the molecular formula C9H12BrCl2NO2 and a molecular weight of 317.01 g/mol. Its IUPAC name is 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine
PubChem CID88645339
Molecular FormulaC9H12BrCl2NO2
Molecular Weight317.01 g/mol
Exact Mass314.94
IUPAC Name2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine
SMILESCC(Br)C(=O)O.NC1=CC=CC(Cl)(Cl)C1
InChIInChI=1S/C6H7Cl2N.C3H5BrO2/c7-6(8)3-1-2-5(9)4-6;1-2(4)3(5)6/h1-3H,4,9H2;2H,1H3,(H,5,6)
InChIKeyVKNQHJHGYIGWMG-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.01
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine?
The IUPAC name of 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine (CID 88645339) is 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine?
The canonical SMILES for 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine is CC(Br)C(=O)O.NC1=CC=CC(Cl)(Cl)C1.
What is the InChIKey of 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine?
The InChIKey is VKNQHJHGYIGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2N.C3H5BrO2/c7-6(8)3-1-2-5(9)4-6;1-2(4)3(5)6/h1-3H,4,9H2;2H,1H3,(H,5,6).
What are the key properties of 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine?
2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine has a molecular weight of 317.01 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoic acid;5,5-dichlorocyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88645339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).