ethyl 2-methylpropanoate;propan-2-ylideneazanide

C9H18NO2- — CID 54289731

IUPACethyl 2-methylpropanoate;propan-2-ylideneazanide
SMILESCC(C)=[N-].CCOC(=O)C(C)C
InChIInChI=1S/C6H12O2.C3H6N/c1-4-8-6(7)5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3/q;-1
InChIKeyRWQNNUQGXMNOAX-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.24
Rot. Bonds2

About ethyl 2-methylpropanoate;propan-2-ylideneazanide

ethyl 2-methylpropanoate;propan-2-ylideneazanide (PubChem CID 54289731) has the molecular formula C9H18NO2- and a molecular weight of 172.25 g/mol. Its IUPAC name is ethyl 2-methylpropanoate;propan-2-ylideneazanide.

Molecular Properties

Compound Nameethyl 2-methylpropanoate;propan-2-ylideneazanide
PubChem CID54289731
Molecular FormulaC9H18NO2-
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Nameethyl 2-methylpropanoate;propan-2-ylideneazanide
SMILESCC(C)=[N-].CCOC(=O)C(C)C
InChIInChI=1S/C6H12O2.C3H6N/c1-4-8-6(7)5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3/q;-1
InChIKeyRWQNNUQGXMNOAX-UHFFFAOYSA-N
XLogP2.24
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methylpropyl 3-iminobutanoate
CID 54085869
Ethyl 2-tert-butyliminopropanoate
CID 57049587
Butyl 3-imino-2-methylbutanoate
CID 91160034
2-Methylpropyl 2-iminopropanoate
CID 91480020
ethyl (2E)-2-[(2-methylpropan-2-yl)oxyimino]propanoate
CID 160215652
Methylidene-[1-(2-methylpropoxy)-1-oxopropan-2-ylidene]azanium
CID 163892933
[(E)-(1-ethoxy-1-oxopropan-2-ylidene)amino] 2,2-dimethylpropanoate
CID 166590803
2-(Propan-2-ylideneamino)oxyethyl 2-methylpropanoate
CID 166590827
ethyl (2Z)-2-[(2-methylpropan-2-yl)oxyimino]propanoate
CID 168073743
ethane;ethyl (2Z)-2-methoxyiminopropanoate
CID 172918219
ethane;ethyl (2Z)-2-ethoxyiminopropanoate
CID 172953210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylpropanoate;propan-2-ylideneazanide?
The IUPAC name of ethyl 2-methylpropanoate;propan-2-ylideneazanide (CID 54289731) is ethyl 2-methylpropanoate;propan-2-ylideneazanide.
What is the SMILES notation for ethyl 2-methylpropanoate;propan-2-ylideneazanide?
The canonical SMILES for ethyl 2-methylpropanoate;propan-2-ylideneazanide is CC(C)=[N-].CCOC(=O)C(C)C.
What is the InChIKey of ethyl 2-methylpropanoate;propan-2-ylideneazanide?
The InChIKey is RWQNNUQGXMNOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H6N/c1-4-8-6(7)5(2)3;1-3(2)4/h5H,4H2,1-3H3;1-2H3/q;-1.
What are the key properties of ethyl 2-methylpropanoate;propan-2-ylideneazanide?
ethyl 2-methylpropanoate;propan-2-ylideneazanide has a molecular weight of 172.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylpropanoate;propan-2-ylideneazanide is sourced from PubChem (CID 54289731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).