propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate

C14H13NO5 — CID 43018407

IUPACpropan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H13NO5/c1-9(2)19-14(16)13-8-7-12(20-13)10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H3
InChIKeyNZGGHHUMUCIKGL-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.42
Rot. Bonds4

About propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate

propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 43018407) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID43018407
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namepropan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H13NO5/c1-9(2)19-14(16)13-8-7-12(20-13)10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H3
InChIKeyNZGGHHUMUCIKGL-UHFFFAOYSA-N
XLogP3.42
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691580
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691579
(4-acetylphenyl) 5-(4-nitrophenyl)furan-2-carboxylate
CID 8001265
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8888314
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 71905277
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355805

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate (CID 43018407) is propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate is CC(C)OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is NZGGHHUMUCIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-9(2)19-14(16)13-8-7-12(20-13)10-3-5-11(6-4-10)15(17)18/h3-9H,1-2H3.
What are the key properties of propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate?
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 43018407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).