3-chloro-N-(methoxymethyl)-2-oxoboranylaniline

C8H9BClNO2 — CID 21060808

IUPAC3-chloro-N-(methoxymethyl)-2-oxoboranylaniline
SMILESCOCNc1cccc(Cl)c1B=O
InChIInChI=1S/C8H9BClNO2/c1-13-5-11-7-4-2-3-6(10)8(7)9-12/h2-4,11H,5H2,1H3
InChIKeyQTKBUVZDXCVNCN-UHFFFAOYSA-N
MW197.43 g/mol
LogP1.03
Rot. Bonds4

About 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline

3-chloro-N-(methoxymethyl)-2-oxoboranylaniline (PubChem CID 21060808) has the molecular formula C8H9BClNO2 and a molecular weight of 197.43 g/mol. Its IUPAC name is 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline.

Molecular Properties

Compound Name3-chloro-N-(methoxymethyl)-2-oxoboranylaniline
PubChem CID21060808
Molecular FormulaC8H9BClNO2
Molecular Weight197.43 g/mol
Exact Mass197.04
IUPAC Name3-chloro-N-(methoxymethyl)-2-oxoboranylaniline
SMILESCOCNc1cccc(Cl)c1B=O
InChIInChI=1S/C8H9BClNO2/c1-13-5-11-7-4-2-3-6(10)8(7)9-12/h2-4,11H,5H2,1H3
InChIKeyQTKBUVZDXCVNCN-UHFFFAOYSA-N
XLogP1.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloroaniline;2-chloro-N-(methoxymethyl)aniline;2-chloro-N-(methoxymethyl)-6-oxoboranylaniline
CID 158410199
N-[(2,6-dichlorophenyl)methyl]-2-(methoxymethyl)aniline
CID 43677929
1-(2-chloroanilino)-3-methoxypropan-2-ol
CID 63929228
2-chloro-N-(1-methoxypropan-2-yl)aniline
CID 62535626
methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
2-chloro-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 112553795
3-chloro-2-fluoro-N-(1-methoxypropan-2-yl)aniline
CID 62535633
N-(3-chloro-2-methylphenyl)-3-methoxybutanamide
CID 47091350
1-(3-chloro-2-methylanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60898813
1-(2-bromo-3-chloroanilino)-3-(2-methoxyethoxy)propan-2-ol
CID 106990645
lithium N-(methoxymethyl)aniline
CID 54704530
2-chloro-6-[2-(2-methoxyethylamino)ethylamino]benzonitrile
CID 83030093

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline?
The IUPAC name of 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline (CID 21060808) is 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline.
What is the SMILES notation for 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline?
The canonical SMILES for 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline is COCNc1cccc(Cl)c1B=O.
What is the InChIKey of 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline?
The InChIKey is QTKBUVZDXCVNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BClNO2/c1-13-5-11-7-4-2-3-6(10)8(7)9-12/h2-4,11H,5H2,1H3.
What are the key properties of 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline?
3-chloro-N-(methoxymethyl)-2-oxoboranylaniline has a molecular weight of 197.43 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(methoxymethyl)-2-oxoboranylaniline is sourced from PubChem (CID 21060808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).