(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate

C14H14ClNO6 — CID 11782392

IUPAC(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3
InChIKeyWPERCSAKEFXBRC-UHFFFAOYSA-N
MW327.72 g/mol
LogP2.91
Rot. Bonds6

About (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate

(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate (PubChem CID 11782392) has the molecular formula C14H14ClNO6 and a molecular weight of 327.72 g/mol. Its IUPAC name is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate
PubChem CID11782392
Molecular FormulaC14H14ClNO6
Molecular Weight327.72 g/mol
Exact Mass327.05
IUPAC Name(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate
SMILESC=CCOC(=O)C(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3
InChIKeyWPERCSAKEFXBRC-UHFFFAOYSA-N
XLogP2.91
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.72
LogP ≤ 52.91
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate?
The IUPAC name of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate (CID 11782392) is (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate.
What is the SMILES notation for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate?
The canonical SMILES for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate is C=CCOC(=O)C(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate?
The InChIKey is WPERCSAKEFXBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO6/c1-4-7-21-13(18)14(2,3)22-12(17)10-8-9(16(19)20)5-6-11(10)15/h4-6,8H,1,7H2,2-3H3.
What are the key properties of (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate?
(2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate has a molecular weight of 327.72 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1-prop-2-enoxypropan-2-yl) 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 11782392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).