1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate

C11H13Cl2NO3 — CID 82830079

IUPAC1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
SMILESCOCC(C)OC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO3/c1-6(5-16-2)17-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyBWANNIOLVATLED-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.77
Rot. Bonds4

About 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate

1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate (PubChem CID 82830079) has the molecular formula C11H13Cl2NO3 and a molecular weight of 278.13 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
PubChem CID82830079
Molecular FormulaC11H13Cl2NO3
Molecular Weight278.13 g/mol
Exact Mass277.03
IUPAC Name1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate
SMILESCOCC(C)OC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO3/c1-6(5-16-2)17-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3
InChIKeyBWANNIOLVATLED-UHFFFAOYSA-N
XLogP2.77
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
[(2S)-1-methoxypropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 97020232
4-amino-3,5-dichloro-N-(1-methoxypropan-2-yl)benzamide
CID 82787029
4-amino-3,5-dichloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 82833134
4-amino-3,5-dichloro-N-(1-methoxybutan-2-yl)benzamide
CID 82832518
[(2R)-1-methoxypropan-2-yl] 3-cyanobenzoate
CID 95931923
methyl 2-[(4-amino-3,5-dichlorobenzoyl)amino]-3-methoxypropanoate
CID 122135859
1-methoxypropan-2-yl 2,3-dihydro-1H-isoindole-5-carboxylate
CID 113363691
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
2-ethoxyethyl 4-amino-3,5-dichlorobenzoate
CID 82706147
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
1-methoxypropan-2-yl 4-chloro-2-fluoro-5-sulfamoylbenzoate
CID 65381713

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate?
The IUPAC name of 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate (CID 82830079) is 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate is COCC(C)OC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate?
The InChIKey is BWANNIOLVATLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3/c1-6(5-16-2)17-11(15)7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,14H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate?
1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate has a molecular weight of 278.13 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 4-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 82830079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).