methyl 5-amino-2-chloro-4-propoxybenzoate

C11H14ClNO3 — CID 112757042

IUPACmethyl 5-amino-2-chloro-4-propoxybenzoate
SMILESCCCOc1cc(Cl)c(C(=O)OC)cc1N
InChIInChI=1S/C11H14ClNO3/c1-3-4-16-10-6-8(12)7(5-9(10)13)11(14)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyQOAJSMILNRPIIW-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.50
Rot. Bonds4

About methyl 5-amino-2-chloro-4-propoxybenzoate

methyl 5-amino-2-chloro-4-propoxybenzoate (PubChem CID 112757042) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is methyl 5-amino-2-chloro-4-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-chloro-4-propoxybenzoate
PubChem CID112757042
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Namemethyl 5-amino-2-chloro-4-propoxybenzoate
SMILESCCCOc1cc(Cl)c(C(=O)OC)cc1N
InChIInChI=1S/C11H14ClNO3/c1-3-4-16-10-6-8(12)7(5-9(10)13)11(14)15-2/h5-6H,3-4,13H2,1-2H3
InChIKeyQOAJSMILNRPIIW-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.50
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-chloro-5-methoxy-4-propoxybenzoic acid
CID 66528858
methyl 3-amino-4-propoxybenzoate
CID 43380309
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 2-fluoro-3-propoxybenzoate
CID 146035428
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
CID 90219737
methyl 3,4,5-tripropoxybenzoate
CID 19820325
2,5-dipropoxybenzene-1,4-dicarbohydrazide;propane
CID 155712909

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-chloro-4-propoxybenzoate?
The IUPAC name of methyl 5-amino-2-chloro-4-propoxybenzoate (CID 112757042) is methyl 5-amino-2-chloro-4-propoxybenzoate.
What is the SMILES notation for methyl 5-amino-2-chloro-4-propoxybenzoate?
The canonical SMILES for methyl 5-amino-2-chloro-4-propoxybenzoate is CCCOc1cc(Cl)c(C(=O)OC)cc1N.
What is the InChIKey of methyl 5-amino-2-chloro-4-propoxybenzoate?
The InChIKey is QOAJSMILNRPIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-3-4-16-10-6-8(12)7(5-9(10)13)11(14)15-2/h5-6H,3-4,13H2,1-2H3.
What are the key properties of methyl 5-amino-2-chloro-4-propoxybenzoate?
methyl 5-amino-2-chloro-4-propoxybenzoate has a molecular weight of 243.69 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-chloro-4-propoxybenzoate is sourced from PubChem (CID 112757042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).