3-cyanopropyl 4-amino-3-chlorobenzoate

C11H11ClN2O2 — CID 78998261

IUPAC3-cyanopropyl 4-amino-3-chlorobenzoate
SMILESN#CCCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O2/c12-9-7-8(3-4-10(9)14)11(15)16-6-2-1-5-13/h3-4,7H,1-2,6,14H2
InChIKeyKORRTJAVIBJWOX-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.38
Rot. Bonds4

About 3-cyanopropyl 4-amino-3-chlorobenzoate

3-cyanopropyl 4-amino-3-chlorobenzoate (PubChem CID 78998261) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 3-cyanopropyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-amino-3-chlorobenzoate
PubChem CID78998261
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name3-cyanopropyl 4-amino-3-chlorobenzoate
SMILESN#CCCCOC(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H11ClN2O2/c12-9-7-8(3-4-10(9)14)11(15)16-6-2-1-5-13/h3-4,7H,1-2,6,14H2
InChIKeyKORRTJAVIBJWOX-UHFFFAOYSA-N
XLogP2.38
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-hydroxyhexyl 4-amino-3-chlorobenzoate
CID 103925165
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965
3-cyanopropyl 3-amino-4-ethoxybenzoate
CID 61321472
[4-(methylamino)-4-oxobutyl] 4-amino-3-chlorobenzoate
CID 82786860
3-cyanopropyl 3-cyanobenzoate
CID 46573563
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
(6-ethoxy-6-oxohexyl) 4-amino-3-chlorobenzoate
CID 78996981
2-(3-methoxypropoxy)ethyl 4-amino-3-chlorobenzoate
CID 103178284
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 24530110

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-amino-3-chlorobenzoate?
The IUPAC name of 3-cyanopropyl 4-amino-3-chlorobenzoate (CID 78998261) is 3-cyanopropyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for 3-cyanopropyl 4-amino-3-chlorobenzoate?
The canonical SMILES for 3-cyanopropyl 4-amino-3-chlorobenzoate is N#CCCCOC(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 3-cyanopropyl 4-amino-3-chlorobenzoate?
The InChIKey is KORRTJAVIBJWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-9-7-8(3-4-10(9)14)11(15)16-6-2-1-5-13/h3-4,7H,1-2,6,14H2.
What are the key properties of 3-cyanopropyl 4-amino-3-chlorobenzoate?
3-cyanopropyl 4-amino-3-chlorobenzoate has a molecular weight of 238.67 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 78998261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).