N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid

C6H14BCl2NO — CID 58232567

IUPACN-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid
SMILESCB(O)N(CCCl)CC(C)Cl
InChIInChI=1S/C6H14BCl2NO/c1-6(9)5-10(4-3-8)7(2)11/h6,11H,3-5H2,1-2H3
InChIKeyBVNZRJMPCZKVMG-UHFFFAOYSA-N
MW197.90 g/mol
LogP1.26
Rot. Bonds5

About N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid

N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid (PubChem CID 58232567) has the molecular formula C6H14BCl2NO and a molecular weight of 197.90 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid
PubChem CID58232567
Molecular FormulaC6H14BCl2NO
Molecular Weight197.90 g/mol
Exact Mass197.05
IUPAC NameN-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid
SMILESCB(O)N(CCCl)CC(C)Cl
InChIInChI=1S/C6H14BCl2NO/c1-6(9)5-10(4-3-8)7(2)11/h6,11H,3-5H2,1-2H3
InChIKeyBVNZRJMPCZKVMG-UHFFFAOYSA-N
XLogP1.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.90
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid?
The IUPAC name of N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid (CID 58232567) is N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid.
What is the SMILES notation for N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid?
The canonical SMILES for N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid is CB(O)N(CCCl)CC(C)Cl.
What is the InChIKey of N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid?
The InChIKey is BVNZRJMPCZKVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BCl2NO/c1-6(9)5-10(4-3-8)7(2)11/h6,11H,3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid?
N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid has a molecular weight of 197.90 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2-chloropropyl)-methylboronamidic acid is sourced from PubChem (CID 58232567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).