ethyl 4-bromobutanimidate;hydrochloride

C6H13BrClNO — CID 75357912

IUPACethyl 4-bromobutanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCBr)OCC
InChIInChI=1S/C6H12BrNO.ClH/c1-2-9-6(8)4-3-5-7;/h8H,2-5H2,1H3;1H/b8-6-;
InChIKeyISIAINWZQQJLQN-PHZXCRFESA-N
MW230.53 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-bromobutanimidate;hydrochloride

ethyl 4-bromobutanimidate;hydrochloride (PubChem CID 75357912) has the molecular formula C6H13BrClNO and a molecular weight of 230.53 g/mol. Its IUPAC name is ethyl 4-bromobutanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-bromobutanimidate;hydrochloride
PubChem CID75357912
Molecular FormulaC6H13BrClNO
Molecular Weight230.53 g/mol
Exact Mass228.99
IUPAC Nameethyl 4-bromobutanimidate;hydrochloride
SMILESCl.[H]/N=C(/CCCBr)OCC
InChIInChI=1S/C6H12BrNO.ClH/c1-2-9-6(8)4-3-5-7;/h8H,2-5H2,1H3;1H/b8-6-;
InChIKeyISIAINWZQQJLQN-PHZXCRFESA-N
XLogP2.60
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromobutanimidate;hydrochloride?
The IUPAC name of ethyl 4-bromobutanimidate;hydrochloride (CID 75357912) is ethyl 4-bromobutanimidate;hydrochloride.
What is the SMILES notation for ethyl 4-bromobutanimidate;hydrochloride?
The canonical SMILES for ethyl 4-bromobutanimidate;hydrochloride is Cl.[H]/N=C(/CCCBr)OCC.
What is the InChIKey of ethyl 4-bromobutanimidate;hydrochloride?
The InChIKey is ISIAINWZQQJLQN-PHZXCRFESA-N. The full InChI is InChI=1S/C6H12BrNO.ClH/c1-2-9-6(8)4-3-5-7;/h8H,2-5H2,1H3;1H/b8-6-;.
What are the key properties of ethyl 4-bromobutanimidate;hydrochloride?
ethyl 4-bromobutanimidate;hydrochloride has a molecular weight of 230.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromobutanimidate;hydrochloride is sourced from PubChem (CID 75357912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).