2-amino-3-methylbenzaldehyde

C8H9NO — CID 14085176

IUPAC2-amino-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1N
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,9H2,1H3
InChIKeyONXVKRQZYPIRQJ-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.39
Rot. Bonds1

About 2-amino-3-methylbenzaldehyde

2-amino-3-methylbenzaldehyde (PubChem CID 14085176) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-amino-3-methylbenzaldehyde.

Molecular Properties

Compound Name2-amino-3-methylbenzaldehyde
PubChem CID14085176
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-amino-3-methylbenzaldehyde
SMILESCc1cccc(C=O)c1N
InChIInChI=1S/C8H9NO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,9H2,1H3
InChIKeyONXVKRQZYPIRQJ-UHFFFAOYSA-N
XLogP1.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbenzaldehyde?
The IUPAC name of 2-amino-3-methylbenzaldehyde (CID 14085176) is 2-amino-3-methylbenzaldehyde.
What is the SMILES notation for 2-amino-3-methylbenzaldehyde?
The canonical SMILES for 2-amino-3-methylbenzaldehyde is Cc1cccc(C=O)c1N.
What is the InChIKey of 2-amino-3-methylbenzaldehyde?
The InChIKey is ONXVKRQZYPIRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-6-3-2-4-7(5-10)8(6)9/h2-5H,9H2,1H3.
What are the key properties of 2-amino-3-methylbenzaldehyde?
2-amino-3-methylbenzaldehyde has a molecular weight of 135.17 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbenzaldehyde is sourced from PubChem (CID 14085176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).