1-cyanopropyl 3-amino-2-chlorobenzoate

C11H11ClN2O2 — CID 112580414

IUPAC1-cyanopropyl 3-amino-2-chlorobenzoate
SMILESCCC(C#N)OC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-7(6-13)16-11(15)8-4-3-5-9(14)10(8)12/h3-5,7H,2,14H2,1H3
InChIKeyWUFNBVWRXYSYPJ-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.38
Rot. Bonds3

About 1-cyanopropyl 3-amino-2-chlorobenzoate

1-cyanopropyl 3-amino-2-chlorobenzoate (PubChem CID 112580414) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 1-cyanopropyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name1-cyanopropyl 3-amino-2-chlorobenzoate
PubChem CID112580414
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name1-cyanopropyl 3-amino-2-chlorobenzoate
SMILESCCC(C#N)OC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-7(6-13)16-11(15)8-4-3-5-9(14)10(8)12/h3-5,7H,2,14H2,1H3
InChIKeyWUFNBVWRXYSYPJ-UHFFFAOYSA-N
XLogP2.38
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.38
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

1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942
3-amino-2-(1-cyanopropoxy)benzamide
CID 107873452
1-hydroxypropyl 2-aminobenzoate
CID 22287850
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873905
1-cyanopropyl 4-amino-2-methoxybenzoate
CID 113452675
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
CID 115936129
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 3-amino-2-chlorobenzoate?
The IUPAC name of 1-cyanopropyl 3-amino-2-chlorobenzoate (CID 112580414) is 1-cyanopropyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 1-cyanopropyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 1-cyanopropyl 3-amino-2-chlorobenzoate is CCC(C#N)OC(=O)c1cccc(N)c1Cl.
What is the InChIKey of 1-cyanopropyl 3-amino-2-chlorobenzoate?
The InChIKey is WUFNBVWRXYSYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-7(6-13)16-11(15)8-4-3-5-9(14)10(8)12/h3-5,7H,2,14H2,1H3.
What are the key properties of 1-cyanopropyl 3-amino-2-chlorobenzoate?
1-cyanopropyl 3-amino-2-chlorobenzoate has a molecular weight of 238.67 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).