formic acid;1-hexoxy-4-nitrobenzene

C13H19NO5 — CID 171658812

IUPACformic acid;1-hexoxy-4-nitrobenzene
SMILESCCCCCCOc1ccc([N+](=O)[O-])cc1.O=CO
InChIInChI=1S/C12H17NO3.CH2O2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;2-1-3/h6-9H,2-5,10H2,1H3;1H,(H,2,3)
InChIKeyULIVTSASSHPOER-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.25
Rot. Bonds7

About formic acid;1-hexoxy-4-nitrobenzene

formic acid;1-hexoxy-4-nitrobenzene (PubChem CID 171658812) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is formic acid;1-hexoxy-4-nitrobenzene.

Molecular Properties

Compound Nameformic acid;1-hexoxy-4-nitrobenzene
PubChem CID171658812
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameformic acid;1-hexoxy-4-nitrobenzene
SMILESCCCCCCOc1ccc([N+](=O)[O-])cc1.O=CO
InChIInChI=1S/C12H17NO3.CH2O2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;2-1-3/h6-9H,2-5,10H2,1H3;1H,(H,2,3)
InChIKeyULIVTSASSHPOER-UHFFFAOYSA-N
XLogP3.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
decyl (4-nitrophenyl) carbonate
CID 139808256
N'-[2-(4-nitrophenoxy)acetyl]octanehydrazide
CID 4958800
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338

Frequently Asked Questions

What is the IUPAC name of formic acid;1-hexoxy-4-nitrobenzene?
The IUPAC name of formic acid;1-hexoxy-4-nitrobenzene (CID 171658812) is formic acid;1-hexoxy-4-nitrobenzene.
What is the SMILES notation for formic acid;1-hexoxy-4-nitrobenzene?
The canonical SMILES for formic acid;1-hexoxy-4-nitrobenzene is CCCCCCOc1ccc([N+](=O)[O-])cc1.O=CO.
What is the InChIKey of formic acid;1-hexoxy-4-nitrobenzene?
The InChIKey is ULIVTSASSHPOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.CH2O2/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15;2-1-3/h6-9H,2-5,10H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;1-hexoxy-4-nitrobenzene?
formic acid;1-hexoxy-4-nitrobenzene has a molecular weight of 269.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-hexoxy-4-nitrobenzene is sourced from PubChem (CID 171658812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).