N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide

C9H9ClN2O2 — CID 90398217

IUPACN-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(=O)NC)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2/c1-11-9(13)7-4-3-6(12(2)14)5-8(7)10/h3-5H,2H2,1H3,(H,11,13)
InChIKeyZLVNZFXYYSXYFI-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.54
Rot. Bonds2

About N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide

N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide (PubChem CID 90398217) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide
PubChem CID90398217
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC NameN-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C(=O)NC)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2/c1-11-9(13)7-4-3-6(12(2)14)5-8(7)10/h3-5H,2H2,1H3,(H,11,13)
InChIKeyZLVNZFXYYSXYFI-UHFFFAOYSA-N
XLogP1.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
2-chloro-4-(furan-2-yl)-N-methylbenzamide
CID 168525512
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-(3-hydroxy-2-methylbutan-2-yl)-4-nitrobenzamide
CID 113346948
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide?
The IUPAC name of N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide (CID 90398217) is N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide.
What is the SMILES notation for N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide?
The canonical SMILES for N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide is C=[N+]([O-])c1ccc(C(=O)NC)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide?
The InChIKey is ZLVNZFXYYSXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-11-9(13)7-4-3-6(12(2)14)5-8(7)10/h3-5H,2H2,1H3,(H,11,13).
What are the key properties of N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide?
N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide has a molecular weight of 212.64 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(methylcarbamoyl)phenyl]methanimine oxide is sourced from PubChem (CID 90398217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).