(4-nitrophenyl)methyl furan-2-carboxylate

C12H9NO5 — CID 930641

IUPAC(4-nitrophenyl)methyl furan-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C12H9NO5/c14-12(11-2-1-7-17-11)18-8-9-3-5-10(6-4-9)13(15)16/h1-7H,8H2
InChIKeyAKKNXFZXXQVRLX-UHFFFAOYSA-N
MW247.21 g/mol
LogP2.54
Rot. Bonds4

About (4-nitrophenyl)methyl furan-2-carboxylate

(4-nitrophenyl)methyl furan-2-carboxylate (PubChem CID 930641) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (4-nitrophenyl)methyl furan-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl furan-2-carboxylate
PubChem CID930641
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(4-nitrophenyl)methyl furan-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccco1
InChIInChI=1S/C12H9NO5/c14-12(11-2-1-7-17-11)18-8-9-3-5-10(6-4-9)13(15)16/h1-7H,8H2
InChIKeyAKKNXFZXXQVRLX-UHFFFAOYSA-N
XLogP2.54
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 52.54
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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
[4-(4-nitrophenoxy)phenyl]methyl 2-(furan-2-carbonylamino)benzoate
CID 163338585
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
(4-nitrophenyl)methyl 5-(phenoxymethyl)furan-2-carboxylate
CID 7893053
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl furan-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl furan-2-carboxylate (CID 930641) is (4-nitrophenyl)methyl furan-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl furan-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl furan-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccco1.
What is the InChIKey of (4-nitrophenyl)methyl furan-2-carboxylate?
The InChIKey is AKKNXFZXXQVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-12(11-2-1-7-17-11)18-8-9-3-5-10(6-4-9)13(15)16/h1-7H,8H2.
What are the key properties of (4-nitrophenyl)methyl furan-2-carboxylate?
(4-nitrophenyl)methyl furan-2-carboxylate has a molecular weight of 247.21 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl furan-2-carboxylate is sourced from PubChem (CID 930641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).