5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile

C16H17N3O3 — CID 119115331

IUPAC5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C16H17N3O3/c17-10-4-1-5-11-18-12-13-8-9-16(22-13)14-6-2-3-7-15(14)19(20)21/h2-3,6-9,18H,1,4-5,11-12H2
InChIKeySNXYCGFQSSRQPO-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.64
Rot. Bonds8

About 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile

5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile (PubChem CID 119115331) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile
PubChem CID119115331
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C16H17N3O3/c17-10-4-1-5-11-18-12-13-8-9-16(22-13)14-6-2-3-7-15(14)19(20)21/h2-3,6-9,18H,1,4-5,11-12H2
InChIKeySNXYCGFQSSRQPO-UHFFFAOYSA-N
XLogP3.64
TPSA92.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-dimethyl-5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentan-2-ol
CID 111468026
[5-(2-nitrophenyl)furan-2-yl]methanamine
CID 82114007
3-[5-(2-nitrophenyl)furan-2-yl]propan-1-amine
CID 170878491
5-[(4-cyanobutylamino)methyl]furan-2-carbonitrile
CID 115653264
2-amino-3-[5-(2-nitrophenyl)furan-2-yl]propanoic acid
CID 170879545
N-methyl-N-[[5-(2-nitrophenyl)furan-2-yl]methyl]butan-1-amine
CID 30980271
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-2-ylethanamine
CID 78809956
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-4-morpholin-4-ylbutan-1-amine
CID 119108081
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3-ethoxypropan-1-amine
CID 119107664

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile?
The IUPAC name of 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile (CID 119115331) is 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile.
What is the SMILES notation for 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile?
The canonical SMILES for 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile is N#CCCCCNCc1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile?
The InChIKey is SNXYCGFQSSRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-10-4-1-5-11-18-12-13-8-9-16(22-13)14-6-2-3-7-15(14)19(20)21/h2-3,6-9,18H,1,4-5,11-12H2.
What are the key properties of 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile?
5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile has a molecular weight of 299.33 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-nitrophenyl)furan-2-yl]methylamino]pentanenitrile is sourced from PubChem (CID 119115331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).