acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide

C12H16ClN3O2 — CID 158239944

IUPACacetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide
SMILESCC(=O)O.[H]/N=C(\N)C/N=C/c1c(C)cccc1Cl
InChIInChI=1S/C10H12ClN3.C2H4O2/c1-7-3-2-4-9(11)8(7)5-14-6-10(12)13;1-2(3)4/h2-5H,6H2,1H3,(H3,12,13);1H3,(H,3,4)/b14-5+;
InChIKeyOVLWOGBZOYCKED-OCSIRBNJSA-N
MW269.73 g/mol
LogP2.09
Rot. Bonds3

About acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide

acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide (PubChem CID 158239944) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide.

Molecular Properties

Compound Nameacetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide
PubChem CID158239944
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nameacetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide
SMILESCC(=O)O.[H]/N=C(\N)C/N=C/c1c(C)cccc1Cl
InChIInChI=1S/C10H12ClN3.C2H4O2/c1-7-3-2-4-9(11)8(7)5-14-6-10(12)13;1-2(3)4/h2-5H,6H2,1H3,(H3,12,13);1H3,(H,3,4)/b14-5+;
InChIKeyOVLWOGBZOYCKED-OCSIRBNJSA-N
XLogP2.09
TPSA99.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 161150838
2-[(2,6-dichloro-4-methoxyphenyl)methylideneamino]ethanimidamide
CID 158087991
1-chloro-3-methyl-2-(2-methylprop-1-enyl)benzene
CID 134266599
N-carbamimidoyl-N-[(E)-(2-chloro-6-methoxyphenyl)methylideneamino]acetamide
CID 146217354
1-(2-chloro-6-methylphenyl)-N-(methylideneamino)methanimine
CID 90822812
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]ethanimidamide
CID 158087990
N-carbamimidoyl-N-(2,6-dichlorophenyl)acetamide
CID 21413966
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
CID 159702567
[(E)-(2,6-dichlorophenyl)methylideneamino] acetate
CID 165348151
1-(2-chloro-6-methylphenyl)-N-(3,4-dihydro-2H-pyrrol-5-ylmethyl)methanimine
CID 157177558
N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 146217334

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide?
The IUPAC name of acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide (CID 158239944) is acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide.
What is the SMILES notation for acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide?
The canonical SMILES for acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide is CC(=O)O.[H]/N=C(\N)C/N=C/c1c(C)cccc1Cl.
What is the InChIKey of acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide?
The InChIKey is OVLWOGBZOYCKED-OCSIRBNJSA-N. The full InChI is InChI=1S/C10H12ClN3.C2H4O2/c1-7-3-2-4-9(11)8(7)5-14-6-10(12)13;1-2(3)4/h2-5H,6H2,1H3,(H3,12,13);1H3,(H,3,4)/b14-5+;.
What are the key properties of acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide?
acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide has a molecular weight of 269.73 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide is sourced from PubChem (CID 158239944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).