propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate

C12H13NO6 — CID 13397496

IUPACpropan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
SMILESCC(C)OC(=O)OC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(2)18-12(15)19-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyPOWQYJZZGKHLRD-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.23
Rot. Bonds4

About propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate

propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate (PubChem CID 13397496) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Namepropan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
PubChem CID13397496
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namepropan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
SMILESCC(C)OC(=O)OC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13NO6/c1-8(2)18-12(15)19-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8H,7H2,1-2H3
InChIKeyPOWQYJZZGKHLRD-UHFFFAOYSA-N
XLogP2.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
propan-2-yl N-[2-(4-nitrophenyl)ethyl]carbamate
CID 139655382
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
potassium 2-(4-nitrophenyl)acetate
CID 15261201
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
CID 21489968
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate?
The IUPAC name of propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate (CID 13397496) is propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate.
What is the SMILES notation for propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate?
The canonical SMILES for propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate is CC(C)OC(=O)OC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate?
The InChIKey is POWQYJZZGKHLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-8(2)18-12(15)19-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate?
propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate has a molecular weight of 267.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 13397496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).