1-hexan-3-yloxy-4-nitrobenzene

C12H17NO3 — CID 147757571

IUPAC1-hexan-3-yloxy-4-nitrobenzene
SMILESCCCC(CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h6-9,11H,3-5H2,1-2H3
InChIKeyHDKRXIPLUWOIOB-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.55
Rot. Bonds6

About 1-hexan-3-yloxy-4-nitrobenzene

1-hexan-3-yloxy-4-nitrobenzene (PubChem CID 147757571) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-hexan-3-yloxy-4-nitrobenzene.

Molecular Properties

Compound Name1-hexan-3-yloxy-4-nitrobenzene
PubChem CID147757571
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-hexan-3-yloxy-4-nitrobenzene
SMILESCCCC(CC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h6-9,11H,3-5H2,1-2H3
InChIKeyHDKRXIPLUWOIOB-UHFFFAOYSA-N
XLogP3.55
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
3-(4-nitrophenoxy)pentanimidamide
CID 114996514
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
1-[1-(4-nitrophenoxy)butyl]pyridin-2-one
CID 139658505
1-ethenyl-4-hexan-3-yloxybenzene
CID 22475840
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
2-(4-nitrophenoxy)-1-phenylbutan-1-one
CID 61031389
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yloxy-4-nitrobenzene?
The IUPAC name of 1-hexan-3-yloxy-4-nitrobenzene (CID 147757571) is 1-hexan-3-yloxy-4-nitrobenzene.
What is the SMILES notation for 1-hexan-3-yloxy-4-nitrobenzene?
The canonical SMILES for 1-hexan-3-yloxy-4-nitrobenzene is CCCC(CC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-hexan-3-yloxy-4-nitrobenzene?
The InChIKey is HDKRXIPLUWOIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-5-11(4-2)16-12-8-6-10(7-9-12)13(14)15/h6-9,11H,3-5H2,1-2H3.
What are the key properties of 1-hexan-3-yloxy-4-nitrobenzene?
1-hexan-3-yloxy-4-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yloxy-4-nitrobenzene is sourced from PubChem (CID 147757571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).