4-ethyl-2-nitro-1-pent-4-ynoxybenzene

C13H15NO3 — CID 112548324

IUPAC4-ethyl-2-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-3-5-6-9-17-13-8-7-11(4-2)10-12(13)14(15)16/h1,7-8,10H,4-6,9H2,2H3
InChIKeyBPGVRUBJATUKHE-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.95
Rot. Bonds6

About 4-ethyl-2-nitro-1-pent-4-ynoxybenzene

4-ethyl-2-nitro-1-pent-4-ynoxybenzene (PubChem CID 112548324) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-ethyl-2-nitro-1-pent-4-ynoxybenzene.

Molecular Properties

Compound Name4-ethyl-2-nitro-1-pent-4-ynoxybenzene
PubChem CID112548324
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-ethyl-2-nitro-1-pent-4-ynoxybenzene
SMILESC#CCCCOc1ccc(CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-3-5-6-9-17-13-8-7-11(4-2)10-12(13)14(15)16/h1,7-8,10H,4-6,9H2,2H3
InChIKeyBPGVRUBJATUKHE-UHFFFAOYSA-N
XLogP2.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77022770
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-1-pent-4-ynoxybenzene?
The IUPAC name of 4-ethyl-2-nitro-1-pent-4-ynoxybenzene (CID 112548324) is 4-ethyl-2-nitro-1-pent-4-ynoxybenzene.
What is the SMILES notation for 4-ethyl-2-nitro-1-pent-4-ynoxybenzene?
The canonical SMILES for 4-ethyl-2-nitro-1-pent-4-ynoxybenzene is C#CCCCOc1ccc(CC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethyl-2-nitro-1-pent-4-ynoxybenzene?
The InChIKey is BPGVRUBJATUKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-5-6-9-17-13-8-7-11(4-2)10-12(13)14(15)16/h1,7-8,10H,4-6,9H2,2H3.
What are the key properties of 4-ethyl-2-nitro-1-pent-4-ynoxybenzene?
4-ethyl-2-nitro-1-pent-4-ynoxybenzene has a molecular weight of 233.27 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-nitro-1-pent-4-ynoxybenzene is sourced from PubChem (CID 112548324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).