7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one

C16H25N5O3 — CID 57119029

IUPAC7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)NCCNCCCNCCN1
InChIInChI=1S/C16H25N5O3/c22-16-12-15(13-2-4-14(5-3-13)21(23)24)19-10-8-17-6-1-7-18-9-11-20-16/h2-5,15,17-19H,1,6-12H2,(H,20,22)
InChIKeyIKZPGSCDHVFSKY-UHFFFAOYSA-N
MW335.41 g/mol
LogP0.31
Rot. Bonds2

About 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one

7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one (PubChem CID 57119029) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one.

Molecular Properties

Compound Name7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one
PubChem CID57119029
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one
SMILESO=C1CC(c2ccc([N+](=O)[O-])cc2)NCCNCCCNCCN1
InChIInChI=1S/C16H25N5O3/c22-16-12-15(13-2-4-14(5-3-13)21(23)24)19-10-8-17-6-1-7-18-9-11-20-16/h2-5,15,17-19H,1,6-12H2,(H,20,22)
InChIKeyIKZPGSCDHVFSKY-UHFFFAOYSA-N
XLogP0.31
TPSA108.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 50.31
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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Related Compounds

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CID 12562261
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
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Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one?
The IUPAC name of 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one (CID 57119029) is 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one.
What is the SMILES notation for 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one?
The canonical SMILES for 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one is O=C1CC(c2ccc([N+](=O)[O-])cc2)NCCNCCCNCCN1.
What is the InChIKey of 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one?
The InChIKey is IKZPGSCDHVFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3/c22-16-12-15(13-2-4-14(5-3-13)21(23)24)19-10-8-17-6-1-7-18-9-11-20-16/h2-5,15,17-19H,1,6-12H2,(H,20,22).
What are the key properties of 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one?
7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one has a molecular weight of 335.41 g/mol, XLogP of 0.31, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-1,4,8,11-tetrazacyclotetradecan-5-one is sourced from PubChem (CID 57119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).