ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate

C11H22BrN3O2 — CID 170052633

IUPACethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate
SMILESCCOC(=O)/C(=N/NC)C(Br)CNCC(C)C
InChIInChI=1S/C11H22BrN3O2/c1-5-17-11(16)10(15-13-4)9(12)7-14-6-8(2)3/h8-9,13-14H,5-7H2,1-4H3/b15-10+
InChIKeyBAOVNSKYCWIJSN-XNTDXEJSSA-N
MW308.22 g/mol
LogP1.13
Rot. Bonds8

About ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate

ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate (PubChem CID 170052633) has the molecular formula C11H22BrN3O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate
PubChem CID170052633
Molecular FormulaC11H22BrN3O2
Molecular Weight308.22 g/mol
Exact Mass307.09
IUPAC Nameethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate
SMILESCCOC(=O)/C(=N/NC)C(Br)CNCC(C)C
InChIInChI=1S/C11H22BrN3O2/c1-5-17-11(16)10(15-13-4)9(12)7-14-6-8(2)3/h8-9,13-14H,5-7H2,1-4H3/b15-10+
InChIKeyBAOVNSKYCWIJSN-XNTDXEJSSA-N
XLogP1.13
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-2-(methylhydrazinylidene)acetate
CID 86223130
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
ethyl (2E)-2-hydroxyimino-3-methylbutanoate
CID 11094910
ethyl (2S)-2-amino-3-(methylamino)propanoate
CID 59103878
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
CID 175939227
CID 175939227
N-(diethoxymethylideneamino)methanamine
CID 23269000
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl (2Z)-2-bromo-2-(methylcarbamoylhydrazinylidene)acetate
CID 15561703
2-bromo-N-[(2-methylpropylamino)methyl]acetamide
CID 142215983
ethyl 2-methyl-4-(methylamino)hex-2-enoate
CID 173010838

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate?
The IUPAC name of ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate (CID 170052633) is ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate.
What is the SMILES notation for ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate?
The canonical SMILES for ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate is CCOC(=O)/C(=N/NC)C(Br)CNCC(C)C.
What is the InChIKey of ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate?
The InChIKey is BAOVNSKYCWIJSN-XNTDXEJSSA-N. The full InChI is InChI=1S/C11H22BrN3O2/c1-5-17-11(16)10(15-13-4)9(12)7-14-6-8(2)3/h8-9,13-14H,5-7H2,1-4H3/b15-10+.
What are the key properties of ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate?
ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate has a molecular weight of 308.22 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-bromo-2-(methylhydrazinylidene)-4-(2-methylpropylamino)butanoate is sourced from PubChem (CID 170052633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).