(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate

C12H13NO7 — CID 18475374

IUPAC(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO7/c1-8(2)11(14)18-7-19-12(15)20-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOKDMJXVHXRPNNZ-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.27
Rot. Bonds5

About (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate

(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate (PubChem CID 18475374) has the molecular formula C12H13NO7 and a molecular weight of 283.24 g/mol. Its IUPAC name is (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
PubChem CID18475374
Molecular FormulaC12H13NO7
Molecular Weight283.24 g/mol
Exact Mass283.07
IUPAC Name(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO7/c1-8(2)11(14)18-7-19-12(15)20-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyOKDMJXVHXRPNNZ-UHFFFAOYSA-N
XLogP2.27
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
(4-methyl-3-oxopentan-2-yl) (4-nitrophenyl) carbonate
CID 77247902
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
5-methylhexan-2-yl (4-nitrophenyl) carbonate
CID 54052953
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
imino(phosphanyl)phosphane;(4-nitrophenyl) 2-methylpropanoate
CID 161419042
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate?
The IUPAC name of (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate (CID 18475374) is (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate.
What is the SMILES notation for (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate?
The canonical SMILES for (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate?
The InChIKey is OKDMJXVHXRPNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7/c1-8(2)11(14)18-7-19-12(15)20-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate?
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate has a molecular weight of 283.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 18475374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).