3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane

C13H21N5O2 — CID 19853699

IUPAC3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane
SMILESO=[N+]([O-])c1ccc(CC2CNCCNCCNN2)cc1
InChIInChI=1S/C13H21N5O2/c19-18(20)13-3-1-11(2-4-13)9-12-10-15-6-5-14-7-8-16-17-12/h1-4,12,14-17H,5-10H2
InChIKeyIJUKQLQCAFNWMU-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.21
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane

3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane (PubChem CID 19853699) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane
PubChem CID19853699
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane
SMILESO=[N+]([O-])c1ccc(CC2CNCCNCCNN2)cc1
InChIInChI=1S/C13H21N5O2/c19-18(20)13-3-1-11(2-4-13)9-12-10-15-6-5-14-7-8-16-17-12/h1-4,12,14-17H,5-10H2
InChIKeyIJUKQLQCAFNWMU-UHFFFAOYSA-N
XLogP-0.21
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane (CID 19853699) is 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane is O=[N+]([O-])c1ccc(CC2CNCCNCCNN2)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane?
The InChIKey is IJUKQLQCAFNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-18(20)13-3-1-11(2-4-13)9-12-10-15-6-5-14-7-8-16-17-12/h1-4,12,14-17H,5-10H2.
What are the key properties of 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane?
3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane has a molecular weight of 279.34 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-1,2,5,8-tetrazecane is sourced from PubChem (CID 19853699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).