3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline

C9H12N2O — CID 83525120

IUPAC3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
SMILESCO/N=C(\C)c1cccc(N)c1
InChIInChI=1S/C9H12N2O/c1-7(11-12-2)8-4-3-5-9(10)6-8/h3-6H,10H2,1-2H3/b11-7+
InChIKeyVRYVNEZUQSCFSS-YRNVUSSQSA-N
MW164.21 g/mol
LogP1.64
Rot. Bonds2

About 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline

3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline (PubChem CID 83525120) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline.

Molecular Properties

Compound Name3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
PubChem CID83525120
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline
SMILESCO/N=C(\C)c1cccc(N)c1
InChIInChI=1S/C9H12N2O/c1-7(11-12-2)8-4-3-5-9(10)6-8/h3-6H,10H2,1-2H3/b11-7+
InChIKeyVRYVNEZUQSCFSS-YRNVUSSQSA-N
XLogP1.64
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-methoxybenzenecarboximidoyl cyanide
CID 57211615
N,N'-bis[(E)-1-(3-aminophenyl)ethylideneamino]oxamide
CID 19685958
3-(1-methoxyethenyl)aniline
CID 89340134
(E)-1-(3,4-dimethylphenyl)-N-methoxyethanimine
CID 21345733
(E)-1-(3,4-dichlorophenyl)-N-methoxyethanimine
CID 52540048
4-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 87761682
3-[2-chloro-5-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-fluoroaniline
CID 126622658
1-(2,1,3-benzoxadiazol-5-yl)-N-methoxyethanimine
CID 72609414
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
1-(3-aminophenyl)-3-methylbut-2-en-1-one
CID 59174685
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-3-iodobenzamide
CID 5376677
N-methoxy-1-[3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethanimine
CID 72609421

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The IUPAC name of 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline (CID 83525120) is 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline.
What is the SMILES notation for 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The canonical SMILES for 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline is CO/N=C(\C)c1cccc(N)c1.
What is the InChIKey of 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
The InChIKey is VRYVNEZUQSCFSS-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(11-12-2)8-4-3-5-9(10)6-8/h3-6H,10H2,1-2H3/b11-7+.
What are the key properties of 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline?
3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline has a molecular weight of 164.21 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-methoxy-C-methylcarbonimidoyl]aniline is sourced from PubChem (CID 83525120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).