5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile

C12H8N4O5 — CID 43790290

IUPAC5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O5/c13-6-8-5-9(15(17)18)1-3-11(8)14-7-10-2-4-12(21-10)16(19)20/h1-5,14H,7H2
InChIKeyQQSKLSWQZVCMDM-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.58
Rot. Bonds5

About 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile

5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile (PubChem CID 43790290) has the molecular formula C12H8N4O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
PubChem CID43790290
Molecular FormulaC12H8N4O5
Molecular Weight288.22 g/mol
Exact Mass288.05
IUPAC Name5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H8N4O5/c13-6-8-5-9(15(17)18)1-3-11(8)14-7-10-2-4-12(21-10)16(19)20/h1-5,14H,7H2
InChIKeyQQSKLSWQZVCMDM-UHFFFAOYSA-N
XLogP2.58
TPSA135.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
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5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
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2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
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5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
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2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
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2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
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2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-(2-cyano-4-nitroanilino)ethanesulfonamide
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2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile (CID 43790290) is 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
The InChIKey is QQSKLSWQZVCMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5/c13-6-8-5-9(15(17)18)1-3-11(8)14-7-10-2-4-12(21-10)16(19)20/h1-5,14H,7H2.
What are the key properties of 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile?
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile has a molecular weight of 288.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 43790290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).