[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate

C10H8Cl3NO3 — CID 139035815

IUPAC[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate
SMILESO=C(Cl)OCc1ccc(NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C10H8Cl3NO3/c11-8(12)9(15)14-7-3-1-6(2-4-7)5-17-10(13)16/h1-4,8H,5H2,(H,14,15)
InChIKeyNLDJZIDDRZWKCJ-UHFFFAOYSA-N
MW296.54 g/mol
LogP3.30
Rot. Bonds4

About [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate

[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate (PubChem CID 139035815) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate.

Molecular Properties

Compound Name[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate
PubChem CID139035815
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC Name[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate
SMILESO=C(Cl)OCc1ccc(NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C10H8Cl3NO3/c11-8(12)9(15)14-7-3-1-6(2-4-7)5-17-10(13)16/h1-4,8H,5H2,(H,14,15)
InChIKeyNLDJZIDDRZWKCJ-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl carbonochloridate
CID 10387
[4-(2-methylpropanoylamino)phenyl]methyl N-deuteriocarbamate
CID 58122561
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl N-methylcarbamate
CID 166675608
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
2-chloro-N-[[4-(methoxymethyl)phenyl]carbamoyl]propanamide
CID 114253205
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
CID 142531432
[4-[[(2S)-2-aminopropanoyl]amino]phenyl]methyl formate
CID 155030194
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
(4-methylsulfonylphenyl)methyl carbonochloridate
CID 87610432
benzyl (2R)-3-(4-chloroanilino)-3-oxo-2-phenylpropanoate
CID 6975658
(2S)-2-amino-N-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide
CID 22690589

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate?
The IUPAC name of [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate (CID 139035815) is [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate.
What is the SMILES notation for [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate?
The canonical SMILES for [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate is O=C(Cl)OCc1ccc(NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate?
The InChIKey is NLDJZIDDRZWKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c11-8(12)9(15)14-7-3-1-6(2-4-7)5-17-10(13)16/h1-4,8H,5H2,(H,14,15).
What are the key properties of [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate?
[4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate has a molecular weight of 296.54 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dichloroacetyl)amino]phenyl]methyl carbonochloridate is sourced from PubChem (CID 139035815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).