N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride

C9H9Cl3N2O — CID 88811953

IUPACN-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride
SMILESCN(/C=N/c1ccc(Cl)cc1)C(=O)Cl.Cl
InChIInChI=1S/C9H8Cl2N2O.ClH/c1-13(9(11)14)6-12-8-4-2-7(10)3-5-8;/h2-6H,1H3;1H/b12-6+;
InChIKeyKCUVOHXXSZQHGR-WXIWBVQFSA-N
MW267.54 g/mol
LogP3.71
Rot. Bonds2

About N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride

N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride (PubChem CID 88811953) has the molecular formula C9H9Cl3N2O and a molecular weight of 267.54 g/mol. Its IUPAC name is N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride.

Molecular Properties

Compound NameN-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride
PubChem CID88811953
Molecular FormulaC9H9Cl3N2O
Molecular Weight267.54 g/mol
Exact Mass265.98
IUPAC NameN-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride
SMILESCN(/C=N/c1ccc(Cl)cc1)C(=O)Cl.Cl
InChIInChI=1S/C9H8Cl2N2O.ClH/c1-13(9(11)14)6-12-8-4-2-7(10)3-5-8;/h2-6H,1H3;1H/b12-6+;
InChIKeyKCUVOHXXSZQHGR-WXIWBVQFSA-N
XLogP3.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride
CID 54518029
N-[[2-(4-chlorophenoxy)phenyl]iminomethyl]-N-methylcarbamoyl chloride;hydrochloride
CID 88812045
N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride
CID 54331988
(Z)-3-[(4-chlorophenyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135482711
N-(4-chlorobenzoyl)-N-methylcarbamoyl chloride
CID 54256213
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
(Z)-N-[1-[(4-chlorophenyl)diazenyl]ethenyl]-N-methylprop-1-en-1-amine
CID 89359607
3-[4-chloro-N-[(4-chlorophenyl)iminomethyl]anilino]-2,3-diphenylpropanoic acid
CID 11156045
N-(4-chlorophenyl)-2-ethylsulfonylethanimine
CID 57184324
1-(4-chlorophenyl)-3-(4-hydroxyphenyl)iminopropan-1-one
CID 3564747
1-(4-chlorophenyl)-3-(4-chlorophenyl)imino-2-(3-methyl-1,2-oxazol-5-yl)propan-1-one
CID 91469949
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride?
The IUPAC name of N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride (CID 88811953) is N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride.
What is the SMILES notation for N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride?
The canonical SMILES for N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride is CN(/C=N/c1ccc(Cl)cc1)C(=O)Cl.Cl.
What is the InChIKey of N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride?
The InChIKey is KCUVOHXXSZQHGR-WXIWBVQFSA-N. The full InChI is InChI=1S/C9H8Cl2N2O.ClH/c1-13(9(11)14)6-12-8-4-2-7(10)3-5-8;/h2-6H,1H3;1H/b12-6+;.
What are the key properties of N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride?
N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride has a molecular weight of 267.54 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)iminomethyl]-N-methylcarbamoyl chloride;hydrochloride is sourced from PubChem (CID 88811953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).