methyl 4-(chlorocarbamoyl)benzoate

C9H8ClNO3 — CID 87175338

IUPACmethyl 4-(chlorocarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCl)cc1
InChIInChI=1S/C9H8ClNO3/c1-14-9(13)7-4-2-6(3-5-7)8(12)11-10/h2-5H,1H3,(H,11,12)
InChIKeyHDTLLXRMXNLGJZ-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.36
Rot. Bonds2

About methyl 4-(chlorocarbamoyl)benzoate

methyl 4-(chlorocarbamoyl)benzoate (PubChem CID 87175338) has the molecular formula C9H8ClNO3 and a molecular weight of 213.62 g/mol. Its IUPAC name is methyl 4-(chlorocarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(chlorocarbamoyl)benzoate
PubChem CID87175338
Molecular FormulaC9H8ClNO3
Molecular Weight213.62 g/mol
Exact Mass213.02
IUPAC Namemethyl 4-(chlorocarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCl)cc1
InChIInChI=1S/C9H8ClNO3/c1-14-9(13)7-4-2-6(3-5-7)8(12)11-10/h2-5H,1H3,(H,11,12)
InChIKeyHDTLLXRMXNLGJZ-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
methyl 4-[(bromoamino)carbamoyl]benzoate
CID 174504364
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
methyl 4-(2-aminopropan-2-yl)benzoate;hydrochloride
CID 75365746
CID 67391169
CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chlorocarbamoyl)benzoate?
The IUPAC name of methyl 4-(chlorocarbamoyl)benzoate (CID 87175338) is methyl 4-(chlorocarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(chlorocarbamoyl)benzoate?
The canonical SMILES for methyl 4-(chlorocarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NCl)cc1.
What is the InChIKey of methyl 4-(chlorocarbamoyl)benzoate?
The InChIKey is HDTLLXRMXNLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3/c1-14-9(13)7-4-2-6(3-5-7)8(12)11-10/h2-5H,1H3,(H,11,12).
What are the key properties of methyl 4-(chlorocarbamoyl)benzoate?
methyl 4-(chlorocarbamoyl)benzoate has a molecular weight of 213.62 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chlorocarbamoyl)benzoate is sourced from PubChem (CID 87175338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).