2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde

C9H10ClNO2 — CID 87086200

IUPAC2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(N)c(O)c1CCl
InChIInChI=1S/C9H10ClNO2/c1-5-2-6(4-12)8(11)9(13)7(5)3-10/h2,4,13H,3,11H2,1H3
InChIKeyOPXUHCVFSHKUND-UHFFFAOYSA-N
MW199.64 g/mol
LogP1.83
Rot. Bonds2

About 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde

2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde (PubChem CID 87086200) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde
PubChem CID87086200
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde
SMILESCc1cc(C=O)c(N)c(O)c1CCl
InChIInChI=1S/C9H10ClNO2/c1-5-2-6(4-12)8(11)9(13)7(5)3-10/h2,4,13H,3,11H2,1H3
InChIKeyOPXUHCVFSHKUND-UHFFFAOYSA-N
XLogP1.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde?
The IUPAC name of 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde (CID 87086200) is 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde.
What is the SMILES notation for 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde?
The canonical SMILES for 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde is Cc1cc(C=O)c(N)c(O)c1CCl.
What is the InChIKey of 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde?
The InChIKey is OPXUHCVFSHKUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-5-2-6(4-12)8(11)9(13)7(5)3-10/h2,4,13H,3,11H2,1H3.
What are the key properties of 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde?
2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde has a molecular weight of 199.64 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(chloromethyl)-3-hydroxy-5-methylbenzaldehyde is sourced from PubChem (CID 87086200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).