butyl 3-amino-4,5-dichlorobenzoate

C11H13Cl2NO2 — CID 56828506

IUPACbutyl 3-amino-4,5-dichlorobenzoate
SMILESCCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-2-3-4-16-11(15)7-5-8(12)10(13)9(14)6-7/h5-6H,2-4,14H2,1H3
InChIKeyXOIJFRDZDKSRSE-UHFFFAOYSA-N
MW262.14 g/mol
LogP3.53
Rot. Bonds4

About butyl 3-amino-4,5-dichlorobenzoate

butyl 3-amino-4,5-dichlorobenzoate (PubChem CID 56828506) has the molecular formula C11H13Cl2NO2 and a molecular weight of 262.14 g/mol. Its IUPAC name is butyl 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Namebutyl 3-amino-4,5-dichlorobenzoate
PubChem CID56828506
Molecular FormulaC11H13Cl2NO2
Molecular Weight262.14 g/mol
Exact Mass261.03
IUPAC Namebutyl 3-amino-4,5-dichlorobenzoate
SMILESCCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C11H13Cl2NO2/c1-2-3-4-16-11(15)7-5-8(12)10(13)9(14)6-7/h5-6H,2-4,14H2,1H3
InChIKeyXOIJFRDZDKSRSE-UHFFFAOYSA-N
XLogP3.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
2-fluoroethyl 3-amino-4,5-dichlorobenzoate
CID 80695464
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
pentyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382710
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
butyl 3-chloro-4-fluorobenzoate
CID 79020284
propyl 3-amino-5-chloro-4-(dimethylamino)benzoate
CID 56772615
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
ethyl 3,4,5-trichlorobenzoate
CID 14692896
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-4,5-dichlorobenzoate?
The IUPAC name of butyl 3-amino-4,5-dichlorobenzoate (CID 56828506) is butyl 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for butyl 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for butyl 3-amino-4,5-dichlorobenzoate is CCCCOC(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of butyl 3-amino-4,5-dichlorobenzoate?
The InChIKey is XOIJFRDZDKSRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2/c1-2-3-4-16-11(15)7-5-8(12)10(13)9(14)6-7/h5-6H,2-4,14H2,1H3.
What are the key properties of butyl 3-amino-4,5-dichlorobenzoate?
butyl 3-amino-4,5-dichlorobenzoate has a molecular weight of 262.14 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 56828506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).