(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid

C12H17BrN4O2 — CID 68668154

IUPAC(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid
SMILESN#CCCN1CCC(N(C(=O)O)C(Br)CC#N)CC1
InChIInChI=1S/C12H17BrN4O2/c13-11(2-6-15)17(12(18)19)10-3-8-16(9-4-10)7-1-5-14/h10-11H,1-4,7-9H2,(H,18,19)
InChIKeyWYYYRFACGYOCKB-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.98
Rot. Bonds5

About (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid

(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid (PubChem CID 68668154) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid
PubChem CID68668154
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid
SMILESN#CCCN1CCC(N(C(=O)O)C(Br)CC#N)CC1
InChIInChI=1S/C12H17BrN4O2/c13-11(2-6-15)17(12(18)19)10-3-8-16(9-4-10)7-1-5-14/h10-11H,1-4,7-9H2,(H,18,19)
InChIKeyWYYYRFACGYOCKB-UHFFFAOYSA-N
XLogP1.98
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid?
The IUPAC name of (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid (CID 68668154) is (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid is N#CCCN1CCC(N(C(=O)O)C(Br)CC#N)CC1.
What is the InChIKey of (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid?
The InChIKey is WYYYRFACGYOCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c13-11(2-6-15)17(12(18)19)10-3-8-16(9-4-10)7-1-5-14/h10-11H,1-4,7-9H2,(H,18,19).
What are the key properties of (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid?
(1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid has a molecular weight of 329.20 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-cyanoethyl)-[1-(2-cyanoethyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 68668154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).