1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate

C12H13BrN2O2 — CID 107873905

IUPAC1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCC(C#N)OC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H13BrN2O2/c1-3-9(6-14)17-12(16)10-4-8(13)5-11(15)7(10)2/h4-5,9H,3,15H2,1-2H3
InChIKeyVHIVOYOJJYMJAD-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.80
Rot. Bonds3

About 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate

1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873905) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873905
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate
SMILESCCC(C#N)OC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C12H13BrN2O2/c1-3-9(6-14)17-12(16)10-4-8(13)5-11(15)7(10)2/h4-5,9H,3,15H2,1-2H3
InChIKeyVHIVOYOJJYMJAD-UHFFFAOYSA-N
XLogP2.80
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.80
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
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761
1-cyanopropyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816153
(2-amino-2-oxoethyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873717
(3-cyano-3-methylbutyl) 3-amino-5-bromo-2-methylbenzoate
CID 107873852
3-methylbutyl 3-amino-5-bromo-2-methylbenzoate
CID 114011476
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
1-cyanopropyl 4-amino-2-methoxybenzoate
CID 113452675
2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile
CID 79843434
[2-(2-methylpropylamino)-2-oxoethyl] 3-amino-5-bromo-2-methylbenzoate
CID 107873870
3-amino-5-bromo-N-butan-2-yl-2-methylbenzamide
CID 107871970

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate (CID 107873905) is 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate is CCC(C#N)OC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is VHIVOYOJJYMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-3-9(6-14)17-12(16)10-4-8(13)5-11(15)7(10)2/h4-5,9H,3,15H2,1-2H3.
What are the key properties of 1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate?
1-cyanopropyl 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 297.15 g/mol, XLogP of 2.80, 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-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).