methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate

C13H14N2O6 — CID 22150963

IUPACmethyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C13H14N2O6/c1-8(2)11(12(16)20-3)21-13(17)14-9-5-4-6-10(7-9)15(18)19/h4-7,11H,1H2,2-3H3,(H,14,17)
InChIKeyOYMZWXJYWOHZAY-UHFFFAOYSA-N
MW294.26 g/mol
LogP2.26
Rot. Bonds5

About methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate

methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate (PubChem CID 22150963) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate
PubChem CID22150963
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namemethyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate
SMILESC=C(C)C(OC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C13H14N2O6/c1-8(2)11(12(16)20-3)21-13(17)14-9-5-4-6-10(7-9)15(18)19/h4-7,11H,1H2,2-3H3,(H,14,17)
InChIKeyOYMZWXJYWOHZAY-UHFFFAOYSA-N
XLogP2.26
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
propyl N-(3-nitrophenyl)carbamate
CID 522989
3-methoxy-N-(3-nitrophenyl)but-2-enamide
CID 54522333
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate?
The IUPAC name of methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate (CID 22150963) is methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate?
The canonical SMILES for methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate is C=C(C)C(OC(=O)Nc1cccc([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate?
The InChIKey is OYMZWXJYWOHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-8(2)11(12(16)20-3)21-13(17)14-9-5-4-6-10(7-9)15(18)19/h4-7,11H,1H2,2-3H3,(H,14,17).
What are the key properties of methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate?
methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate has a molecular weight of 294.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(3-nitrophenyl)carbamoyloxy]but-3-enoate is sourced from PubChem (CID 22150963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).