(4-nitrophenyl) 3-(furan-2-yl)propanoate

C13H11NO5 — CID 71581390

IUPAC(4-nitrophenyl) 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-6,9H,7-8H2
InChIKeyXPAJVOJUCWROLI-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.73
Rot. Bonds5

About (4-nitrophenyl) 3-(furan-2-yl)propanoate

(4-nitrophenyl) 3-(furan-2-yl)propanoate (PubChem CID 71581390) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(furan-2-yl)propanoate
PubChem CID71581390
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(4-nitrophenyl) 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-6,9H,7-8H2
InChIKeyXPAJVOJUCWROLI-UHFFFAOYSA-N
XLogP2.73
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.73
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
CID 174317395
CID 174317395
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 7005052
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(2-fluorophenyl) 3-(furan-2-yl)propanoate
CID 78776978
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
N-[2-(furan-2-yl)ethyl]-N'-(4-nitrophenyl)oxamide
CID 7584723
(4-nitrophenyl) 2-cyanoacetate
CID 12861984

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(furan-2-yl)propanoate?
The IUPAC name of (4-nitrophenyl) 3-(furan-2-yl)propanoate (CID 71581390) is (4-nitrophenyl) 3-(furan-2-yl)propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-(furan-2-yl)propanoate?
The canonical SMILES for (4-nitrophenyl) 3-(furan-2-yl)propanoate is O=C(CCc1ccco1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(furan-2-yl)propanoate?
The InChIKey is XPAJVOJUCWROLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-13(8-7-11-2-1-9-18-11)19-12-5-3-10(4-6-12)14(16)17/h1-6,9H,7-8H2.
What are the key properties of (4-nitrophenyl) 3-(furan-2-yl)propanoate?
(4-nitrophenyl) 3-(furan-2-yl)propanoate has a molecular weight of 261.23 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(furan-2-yl)propanoate is sourced from PubChem (CID 71581390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).