5-(4-nitrophenyl)pentyl acetate

C13H17NO4 — CID 101451915

IUPAC5-(4-nitrophenyl)pentyl acetate
SMILESCC(=O)OCCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)14(16)17/h6-9H,2-5,10H2,1H3
InChIKeyRAGLFAAEMGCKBE-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.87
Rot. Bonds7

About 5-(4-nitrophenyl)pentyl acetate

5-(4-nitrophenyl)pentyl acetate (PubChem CID 101451915) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 5-(4-nitrophenyl)pentyl acetate.

Molecular Properties

Compound Name5-(4-nitrophenyl)pentyl acetate
PubChem CID101451915
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name5-(4-nitrophenyl)pentyl acetate
SMILESCC(=O)OCCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO4/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)14(16)17/h6-9H,2-5,10H2,1H3
InChIKeyRAGLFAAEMGCKBE-UHFFFAOYSA-N
XLogP2.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
6-(4-chlorophenyl)hexyl acetate
CID 139787467
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
4-(4-iodophenyl)butyl acetate
CID 67358099
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
CID 134884336
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
2-[5-(4-methylphenyl)pentoxy]ethyl acetate
CID 57045041
6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)pentyl acetate?
The IUPAC name of 5-(4-nitrophenyl)pentyl acetate (CID 101451915) is 5-(4-nitrophenyl)pentyl acetate.
What is the SMILES notation for 5-(4-nitrophenyl)pentyl acetate?
The canonical SMILES for 5-(4-nitrophenyl)pentyl acetate is CC(=O)OCCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)pentyl acetate?
The InChIKey is RAGLFAAEMGCKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-11(15)18-10-4-2-3-5-12-6-8-13(9-7-12)14(16)17/h6-9H,2-5,10H2,1H3.
What are the key properties of 5-(4-nitrophenyl)pentyl acetate?
5-(4-nitrophenyl)pentyl acetate has a molecular weight of 251.28 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)pentyl acetate is sourced from PubChem (CID 101451915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).