methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium

C6H10NO3+ — CID 158040695

IUPACmethoxycarbonyl-(oxomethylidene)-propan-2-ylazanium
SMILESCOC(=O)[N+](=C=O)C(C)C
InChIInChI=1S/C6H10NO3/c1-5(2)7(4-8)6(9)10-3/h5H,1-3H3/q+1
InChIKeyDFGINONDDBZCJO-UHFFFAOYSA-N
MW144.15 g/mol
LogP0.51
Rot. Bonds1

About methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium

methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium (PubChem CID 158040695) has the molecular formula C6H10NO3+ and a molecular weight of 144.15 g/mol. Its IUPAC name is methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium.

Molecular Properties

Compound Namemethoxycarbonyl-(oxomethylidene)-propan-2-ylazanium
PubChem CID158040695
Molecular FormulaC6H10NO3+
Molecular Weight144.15 g/mol
Exact Mass144.07
IUPAC Namemethoxycarbonyl-(oxomethylidene)-propan-2-ylazanium
SMILESCOC(=O)[N+](=C=O)C(C)C
InChIInChI=1S/C6H10NO3/c1-5(2)7(4-8)6(9)10-3/h5H,1-3H3/q+1
InChIKeyDFGINONDDBZCJO-UHFFFAOYSA-N
XLogP0.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-methyl-4-oxobut-3-enoic acid
CID 141473675
methyl 2-methylpropanoate;titanium
CID 174633551
dimethyl carbonate;ethane
CID 160632176
2-chloropropane;methyl acetate
CID 157293612
methyl (4S)-4-hydroxy-6-methylhept-2-ynoate
CID 101477375
methyl (2R)-2-(dimethylamino)propanoate
CID 30030726
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
methyl 2-aminopropanoate
CID 159707893
magnesium;dimethyl carbonate;hydride
CID 173223307
chloro-[(2S)-1-methoxy-1-oxopropan-2-yl]azanide
CID 59479666
dimethyl carbonate;ethane-1,2-diol;ethene
CID 173368401
methyl 2-hydroxypropanoate;hydrochloride
CID 87417627

Frequently Asked Questions

What is the IUPAC name of methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium?
The IUPAC name of methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium (CID 158040695) is methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium.
What is the SMILES notation for methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium?
The canonical SMILES for methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium is COC(=O)[N+](=C=O)C(C)C.
What is the InChIKey of methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium?
The InChIKey is DFGINONDDBZCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10NO3/c1-5(2)7(4-8)6(9)10-3/h5H,1-3H3/q+1.
What are the key properties of methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium?
methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium has a molecular weight of 144.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxycarbonyl-(oxomethylidene)-propan-2-ylazanium is sourced from PubChem (CID 158040695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).