[3-(propoxycarbonylamino)phenyl] carbonochloridate

C11H12ClNO4 — CID 71444163

IUPAC[3-(propoxycarbonylamino)phenyl] carbonochloridate
SMILESCCCOC(=O)Nc1cccc(OC(=O)Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-2-6-16-11(15)13-8-4-3-5-9(7-8)17-10(12)14/h3-5,7H,2,6H2,1H3,(H,13,15)
InChIKeyIMMBKZJTBLIZJY-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.38
Rot. Bonds4

About [3-(propoxycarbonylamino)phenyl] carbonochloridate

[3-(propoxycarbonylamino)phenyl] carbonochloridate (PubChem CID 71444163) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is [3-(propoxycarbonylamino)phenyl] carbonochloridate.

Molecular Properties

Compound Name[3-(propoxycarbonylamino)phenyl] carbonochloridate
PubChem CID71444163
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name[3-(propoxycarbonylamino)phenyl] carbonochloridate
SMILESCCCOC(=O)Nc1cccc(OC(=O)Cl)c1
InChIInChI=1S/C11H12ClNO4/c1-2-6-16-11(15)13-8-4-3-5-9(7-8)17-10(12)14/h3-5,7H,2,6H2,1H3,(H,13,15)
InChIKeyIMMBKZJTBLIZJY-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(butoxycarbonylamino)phenyl] N-methylcarbamate
CID 134105211
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
propyl N-(3-bromophenyl)carbamate
CID 19165876
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
propyl N-(3-nitrophenyl)carbamate
CID 522989
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
[3-(propanoylamino)phenyl] N-phenylcarbamate
CID 57133762
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183

Frequently Asked Questions

What is the IUPAC name of [3-(propoxycarbonylamino)phenyl] carbonochloridate?
The IUPAC name of [3-(propoxycarbonylamino)phenyl] carbonochloridate (CID 71444163) is [3-(propoxycarbonylamino)phenyl] carbonochloridate.
What is the SMILES notation for [3-(propoxycarbonylamino)phenyl] carbonochloridate?
The canonical SMILES for [3-(propoxycarbonylamino)phenyl] carbonochloridate is CCCOC(=O)Nc1cccc(OC(=O)Cl)c1.
What is the InChIKey of [3-(propoxycarbonylamino)phenyl] carbonochloridate?
The InChIKey is IMMBKZJTBLIZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-2-6-16-11(15)13-8-4-3-5-9(7-8)17-10(12)14/h3-5,7H,2,6H2,1H3,(H,13,15).
What are the key properties of [3-(propoxycarbonylamino)phenyl] carbonochloridate?
[3-(propoxycarbonylamino)phenyl] carbonochloridate has a molecular weight of 257.67 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propoxycarbonylamino)phenyl] carbonochloridate is sourced from PubChem (CID 71444163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).