azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate

C9H18ClNO2 — CID 87146988

IUPACazane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)(C)Cl.N
InChIInChI=1S/C9H15ClO2.H3N/c1-6(2)8(11)12-7(3)9(4,5)10;/h7H,1H2,2-5H3;1H3
InChIKeyGDPOOQFMNNLMGB-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.67
Rot. Bonds3

About azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate

azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate (PubChem CID 87146988) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameazane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
PubChem CID87146988
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Nameazane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)(C)Cl.N
InChIInChI=1S/C9H15ClO2.H3N/c1-6(2)8(11)12-7(3)9(4,5)10;/h7H,1H2,2-5H3;1H3
InChIKeyGDPOOQFMNNLMGB-UHFFFAOYSA-N
XLogP2.67
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
propan-2-yl 2-methylprop-2-enoate
CID 146421311
azane;(4-chloro-4-ethylhexan-3-yl) 2-methylprop-2-enoate
CID 87147317
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
[3-methyl-3-(methylamino)pentan-2-yl] 2-methylprop-2-enoate
CID 91213887
(1,1-dichloro-1-silylbutan-2-yl) 2-methylprop-2-enoate
CID 173234354
(3-chloro-3-methyl-1-phenylbutan-2-yl) 2-methylprop-2-enoate
CID 68660324
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
propan-2-yl 3-(2-methylprop-2-enoyloxy)-2,2-bis(trifluoromethyl)butanoate
CID 89484769
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333

Frequently Asked Questions

What is the IUPAC name of azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate (CID 87146988) is azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)(C)Cl.N.
What is the InChIKey of azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate?
The InChIKey is GDPOOQFMNNLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2.H3N/c1-6(2)8(11)12-7(3)9(4,5)10;/h7H,1H2,2-5H3;1H3.
What are the key properties of azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate?
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate has a molecular weight of 207.70 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 87146988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).