2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde

C12H10ClNO3 — CID 123140958

IUPAC2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde
SMILESO=CCNc1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,6,14,16-17H,5H2
InChIKeyVNTOSLPAVKNESP-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.52
Rot. Bonds3

About 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde

2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde (PubChem CID 123140958) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde.

Molecular Properties

Compound Name2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde
PubChem CID123140958
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde
SMILESO=CCNc1c(Cl)c(O)c2ccccc2c1O
InChIInChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,6,14,16-17H,5H2
InChIKeyVNTOSLPAVKNESP-UHFFFAOYSA-N
XLogP2.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde?
The IUPAC name of 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde (CID 123140958) is 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde.
What is the SMILES notation for 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde?
The canonical SMILES for 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde is O=CCNc1c(Cl)c(O)c2ccccc2c1O.
What is the InChIKey of 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde?
The InChIKey is VNTOSLPAVKNESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-9-10(14-5-6-15)12(17)8-4-2-1-3-7(8)11(9)16/h1-4,6,14,16-17H,5H2.
What are the key properties of 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde?
2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde has a molecular weight of 251.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1,4-dihydroxynaphthalen-2-yl)amino]acetaldehyde is sourced from PubChem (CID 123140958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).