2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

C13H7ClN2O4 — CID 43333982

IUPAC2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1
InChIInChI=1S/C13H7ClN2O4/c14-9-3-1-2-8(6-9)10(7-15)13(17)11-4-5-12(20-11)16(18)19/h1-6,10H
InChIKeyNUHAPSZCXVUZTQ-UHFFFAOYSA-N
MW290.66 g/mol
LogP3.33
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile

2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (PubChem CID 43333982) has the molecular formula C13H7ClN2O4 and a molecular weight of 290.66 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
PubChem CID43333982
Molecular FormulaC13H7ClN2O4
Molecular Weight290.66 g/mol
Exact Mass290.01
IUPAC Name2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1
InChIInChI=1S/C13H7ClN2O4/c14-9-3-1-2-8(6-9)10(7-15)13(17)11-4-5-12(20-11)16(18)19/h1-6,10H
InChIKeyNUHAPSZCXVUZTQ-UHFFFAOYSA-N
XLogP3.33
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.66
LogP ≤ 53.33
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

2-(4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43334245
2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 82789117
2-(2-chloro-4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 63037076
2-(2-methylphenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 43333925
(2R)-3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 94101217
3-(5-nitrofuran-2-yl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47108174
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-chlorophenyl)-3-oxo-3-(4-propan-2-ylphenyl)propanenitrile
CID 43156784
3-(4-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43333981
N-[4-[(3-chlorobenzoyl)amino]phenyl]-5-nitrofuran-2-carboxamide
CID 3117355
3-(2-bromophenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 43156782
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile (CID 43333982) is 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
The InChIKey is NUHAPSZCXVUZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O4/c14-9-3-1-2-8(6-9)10(7-15)13(17)11-4-5-12(20-11)16(18)19/h1-6,10H.
What are the key properties of 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile?
2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile has a molecular weight of 290.66 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43333982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).