methyl 4-[(chloroamino)oxymethyl]benzoate

C9H10ClNO3 — CID 88567653

IUPACmethyl 4-[(chloroamino)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CONCl)cc1
InChIInChI=1S/C9H10ClNO3/c1-13-9(12)8-4-2-7(3-5-8)6-14-11-10/h2-5,11H,6H2,1H3
InChIKeyDWOYTEBAWDUPBX-UHFFFAOYSA-N
MW215.64 g/mol
LogP1.65
Rot. Bonds4

About methyl 4-[(chloroamino)oxymethyl]benzoate

methyl 4-[(chloroamino)oxymethyl]benzoate (PubChem CID 88567653) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is methyl 4-[(chloroamino)oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(chloroamino)oxymethyl]benzoate
PubChem CID88567653
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Namemethyl 4-[(chloroamino)oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CONCl)cc1
InChIInChI=1S/C9H10ClNO3/c1-13-9(12)8-4-2-7(3-5-8)6-14-11-10/h2-5,11H,6H2,1H3
InChIKeyDWOYTEBAWDUPBX-UHFFFAOYSA-N
XLogP1.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
ethanol;methyl 4-(chloromethyl)benzoate
CID 175390968
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-(chlorocarbamoyl)benzoate
CID 87175338
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(chloroamino)oxymethyl]benzoate?
The IUPAC name of methyl 4-[(chloroamino)oxymethyl]benzoate (CID 88567653) is methyl 4-[(chloroamino)oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[(chloroamino)oxymethyl]benzoate?
The canonical SMILES for methyl 4-[(chloroamino)oxymethyl]benzoate is COC(=O)c1ccc(CONCl)cc1.
What is the InChIKey of methyl 4-[(chloroamino)oxymethyl]benzoate?
The InChIKey is DWOYTEBAWDUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-13-9(12)8-4-2-7(3-5-8)6-14-11-10/h2-5,11H,6H2,1H3.
What are the key properties of methyl 4-[(chloroamino)oxymethyl]benzoate?
methyl 4-[(chloroamino)oxymethyl]benzoate has a molecular weight of 215.64 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(chloroamino)oxymethyl]benzoate is sourced from PubChem (CID 88567653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).