cis-(1S,2R)-1-bromo-2-butoxycyclopropane

C7H13BrO — CID 90226057

IUPACcis-(1S,2R)-1-bromo-2-butoxycyclopropane
SMILESCCCCO[C@@H]1C[C@@H]1Br
InChIInChI=1S/C7H13BrO/c1-2-3-4-9-7-5-6(7)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyIHRQDSNCHQMYRG-NKWVEPMBSA-N
MW193.08 g/mol
LogP2.34
Rot. Bonds4

About cis-(1S,2R)-1-bromo-2-butoxycyclopropane

cis-(1S,2R)-1-bromo-2-butoxycyclopropane (PubChem CID 90226057) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is cis-(1S,2R)-1-bromo-2-butoxycyclopropane.

Molecular Properties

Compound Namecis-(1S,2R)-1-bromo-2-butoxycyclopropane
PubChem CID90226057
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Namecis-(1S,2R)-1-bromo-2-butoxycyclopropane
SMILESCCCCO[C@@H]1C[C@@H]1Br
InChIInChI=1S/C7H13BrO/c1-2-3-4-9-7-5-6(7)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyIHRQDSNCHQMYRG-NKWVEPMBSA-N
XLogP2.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-1-bromo-2-butoxycyclopropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-1-ethoxycyclopropane
CID 13380321
1-Bromo-2-ethoxycyclopropane
CID 12937420
1-Bromo-3-ethoxycyclobutane
CID 65439111
2-Bromo-3-methoxybutane
CID 523956
2-(1-Bromoethyl)oxirane
CID 12211101
1-Bromo-3-(propan-2-yloxy)propane
CID 12613777
1-Bromo-3-ethoxybutane
CID 12927224
1-Bromo-4-(propan-2-yloxy)butane
CID 21434041
2-(Bromomethyl)-3-ethyloxirane
CID 22052895
1-bromo-3-propoxycyclobutane,Mixtureofdiastereomers
CID 66344294
(2-Bromoethoxy)cyclopropane
CID 89453241
(3-Bromopropoxy)cyclopropane
CID 90046503

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-bromo-2-butoxycyclopropane?
The IUPAC name of cis-(1S,2R)-1-bromo-2-butoxycyclopropane (CID 90226057) is cis-(1S,2R)-1-bromo-2-butoxycyclopropane.
What is the SMILES notation for cis-(1S,2R)-1-bromo-2-butoxycyclopropane?
The canonical SMILES for cis-(1S,2R)-1-bromo-2-butoxycyclopropane is CCCCO[C@@H]1C[C@@H]1Br.
What is the InChIKey of cis-(1S,2R)-1-bromo-2-butoxycyclopropane?
The InChIKey is IHRQDSNCHQMYRG-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13BrO/c1-2-3-4-9-7-5-6(7)8/h6-7H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-(1S,2R)-1-bromo-2-butoxycyclopropane?
cis-(1S,2R)-1-bromo-2-butoxycyclopropane has a molecular weight of 193.08 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-bromo-2-butoxycyclopropane is sourced from PubChem (CID 90226057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).