2-aminobenzaldehyde;2-bromobenzenesulfonic acid

C13H12BrNO4S — CID 175498765

IUPAC2-aminobenzaldehyde;2-bromobenzenesulfonic acid
SMILESNc1ccccc1C=O.O=S(=O)(O)c1ccccc1Br
InChIInChI=1S/C7H7NO.C6H5BrO3S/c8-7-4-2-1-3-6(7)5-9;7-5-3-1-2-4-6(5)11(8,9)10/h1-5H,8H2;1-4H,(H,8,9,10)
InChIKeyVRHVZNLSQRXQAX-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.78
Rot. Bonds2

About 2-aminobenzaldehyde;2-bromobenzenesulfonic acid

2-aminobenzaldehyde;2-bromobenzenesulfonic acid (PubChem CID 175498765) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-aminobenzaldehyde;2-bromobenzenesulfonic acid.

Molecular Properties

Compound Name2-aminobenzaldehyde;2-bromobenzenesulfonic acid
PubChem CID175498765
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-aminobenzaldehyde;2-bromobenzenesulfonic acid
SMILESNc1ccccc1C=O.O=S(=O)(O)c1ccccc1Br
InChIInChI=1S/C7H7NO.C6H5BrO3S/c8-7-4-2-1-3-6(7)5-9;7-5-3-1-2-4-6(5)11(8,9)10/h1-5H,8H2;1-4H,(H,8,9,10)
InChIKeyVRHVZNLSQRXQAX-UHFFFAOYSA-N
XLogP2.78
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-aminobenzaldehyde;ethane-1,2-diamine;nickel
CID 87671040
benzene-1,2-diamine;bis(2-hydroxybenzaldehyde)
CID 87647711
benzene-1,2-diamine;2-hydroxybenzaldehyde
CID 22463498
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
2-bromobenzenesulfonamide;hydrochloride
CID 172836390
2-ethenylbenzenesulfonic acid
CID 161490655
lithium;2-ethenylbenzenesulfonic acid;hydride
CID 173052957
2-[(E)-2-(4-aminophenyl)ethenyl]benzenesulfonic acid
CID 11448748
(Z)-2-(2-bromophenyl)sulfonyl-1-phenylethenamine
CID 138974646
2-aminobenzenesulfonic acid;triazine
CID 174751882
1-(2-bromophenyl)sulfonylcyclobutane-1-carboxylic acid
CID 16777928
1-(amino-methylidene-oxo-λ6-sulfanyl)-2-bromobenzene
CID 91226081

Frequently Asked Questions

What is the IUPAC name of 2-aminobenzaldehyde;2-bromobenzenesulfonic acid?
The IUPAC name of 2-aminobenzaldehyde;2-bromobenzenesulfonic acid (CID 175498765) is 2-aminobenzaldehyde;2-bromobenzenesulfonic acid.
What is the SMILES notation for 2-aminobenzaldehyde;2-bromobenzenesulfonic acid?
The canonical SMILES for 2-aminobenzaldehyde;2-bromobenzenesulfonic acid is Nc1ccccc1C=O.O=S(=O)(O)c1ccccc1Br.
What is the InChIKey of 2-aminobenzaldehyde;2-bromobenzenesulfonic acid?
The InChIKey is VRHVZNLSQRXQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C6H5BrO3S/c8-7-4-2-1-3-6(7)5-9;7-5-3-1-2-4-6(5)11(8,9)10/h1-5H,8H2;1-4H,(H,8,9,10).
What are the key properties of 2-aminobenzaldehyde;2-bromobenzenesulfonic acid?
2-aminobenzaldehyde;2-bromobenzenesulfonic acid has a molecular weight of 358.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzaldehyde;2-bromobenzenesulfonic acid is sourced from PubChem (CID 175498765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).