5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile

C12H15N3O3 — CID 62116895

IUPAC5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
SMILESN#CCCCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c13-6-2-1-3-7-18-12-8-10(9-14)4-5-11(12)15(16)17/h4-5,8H,1-3,7,9,14H2
InChIKeyNFESEJCIOHXOLB-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.13
Rot. Bonds7

About 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile

5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile (PubChem CID 62116895) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
PubChem CID62116895
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
SMILESN#CCCCCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3/c13-6-2-1-3-7-18-12-8-10(9-14)4-5-11(12)15(16)17/h4-5,8H,1-3,7,9,14H2
InChIKeyNFESEJCIOHXOLB-UHFFFAOYSA-N
XLogP2.13
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.13
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-(aminomethyl)-2-nitrophenoxy]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-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
5-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 62116058
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
5-(2-nitrophenoxy)pentanenitrile
CID 60645555
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanamine
CID 62116368
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile?
The IUPAC name of 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile (CID 62116895) is 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile.
What is the SMILES notation for 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile?
The canonical SMILES for 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile is N#CCCCCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile?
The InChIKey is NFESEJCIOHXOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-6-2-1-3-7-18-12-8-10(9-14)4-5-11(12)15(16)17/h4-5,8H,1-3,7,9,14H2.
What are the key properties of 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile?
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile has a molecular weight of 249.27 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile is sourced from PubChem (CID 62116895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).