4-chloro-2-nitro-1-octan-2-yloxybenzene

C14H20ClNO3 — CID 67737336

IUPAC4-chloro-2-nitro-1-octan-2-yloxybenzene
SMILESCCCCCCC(C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO3/c1-3-4-5-6-7-11(2)19-14-9-8-12(15)10-13(14)16(17)18/h8-11H,3-7H2,1-2H3
InChIKeyDTBJESBGASUBLP-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.99
Rot. Bonds8

About 4-chloro-2-nitro-1-octan-2-yloxybenzene

4-chloro-2-nitro-1-octan-2-yloxybenzene (PubChem CID 67737336) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-octan-2-yloxybenzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-octan-2-yloxybenzene
PubChem CID67737336
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name4-chloro-2-nitro-1-octan-2-yloxybenzene
SMILESCCCCCCC(C)Oc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClNO3/c1-3-4-5-6-7-11(2)19-14-9-8-12(15)10-13(14)16(17)18/h8-11H,3-7H2,1-2H3
InChIKeyDTBJESBGASUBLP-UHFFFAOYSA-N
XLogP4.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.99
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'}

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Related Compounds

3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
methyl 4-[4-[(2S)-decan-2-yl]oxy-3-nitrophenyl]benzoate
CID 54059652
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-chloro-2-nitro-N-octan-2-ylaniline
CID 43686347
2-nitro-4-octan-2-yloxyphenol
CID 22922931
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-octan-2-yloxybenzene?
The IUPAC name of 4-chloro-2-nitro-1-octan-2-yloxybenzene (CID 67737336) is 4-chloro-2-nitro-1-octan-2-yloxybenzene.
What is the SMILES notation for 4-chloro-2-nitro-1-octan-2-yloxybenzene?
The canonical SMILES for 4-chloro-2-nitro-1-octan-2-yloxybenzene is CCCCCCC(C)Oc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-1-octan-2-yloxybenzene?
The InChIKey is DTBJESBGASUBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-4-5-6-7-11(2)19-14-9-8-12(15)10-13(14)16(17)18/h8-11H,3-7H2,1-2H3.
What are the key properties of 4-chloro-2-nitro-1-octan-2-yloxybenzene?
4-chloro-2-nitro-1-octan-2-yloxybenzene has a molecular weight of 285.77 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-octan-2-yloxybenzene is sourced from PubChem (CID 67737336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).