1-chloro-4-nitro-2,5-dioctoxybenzene

C22H36ClNO4 — CID 19040188

IUPAC1-chloro-4-nitro-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(OCCCCCCCC)cc1Cl
InChIInChI=1S/C22H36ClNO4/c1-3-5-7-9-11-13-15-27-21-18-20(24(25)26)22(17-19(21)23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyJZUXDMUZRYIUOC-UHFFFAOYSA-N
MW413.99 g/mol
LogP7.73
Rot. Bonds17

About 1-chloro-4-nitro-2,5-dioctoxybenzene

1-chloro-4-nitro-2,5-dioctoxybenzene (PubChem CID 19040188) has the molecular formula C22H36ClNO4 and a molecular weight of 413.99 g/mol. Its IUPAC name is 1-chloro-4-nitro-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2,5-dioctoxybenzene
PubChem CID19040188
Molecular FormulaC22H36ClNO4
Molecular Weight413.99 g/mol
Exact Mass413.23
IUPAC Name1-chloro-4-nitro-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc([N+](=O)[O-])c(OCCCCCCCC)cc1Cl
InChIInChI=1S/C22H36ClNO4/c1-3-5-7-9-11-13-15-27-21-18-20(24(25)26)22(17-19(21)23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyJZUXDMUZRYIUOC-UHFFFAOYSA-N
XLogP7.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 57.73
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

1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
1,2,4-trichloro-5-undecoxybenzene
CID 518118
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
3-hexoxy-4-nitrobenzaldehyde
CID 62115715
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
2-fluoro-4-nitro-5-pentoxybenzoic acid
CID 104699187
methyl 4-nitro-3-octoxybenzoate
CID 18462171

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2,5-dioctoxybenzene?
The IUPAC name of 1-chloro-4-nitro-2,5-dioctoxybenzene (CID 19040188) is 1-chloro-4-nitro-2,5-dioctoxybenzene.
What is the SMILES notation for 1-chloro-4-nitro-2,5-dioctoxybenzene?
The canonical SMILES for 1-chloro-4-nitro-2,5-dioctoxybenzene is CCCCCCCCOc1cc([N+](=O)[O-])c(OCCCCCCCC)cc1Cl.
What is the InChIKey of 1-chloro-4-nitro-2,5-dioctoxybenzene?
The InChIKey is JZUXDMUZRYIUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClNO4/c1-3-5-7-9-11-13-15-27-21-18-20(24(25)26)22(17-19(21)23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 1-chloro-4-nitro-2,5-dioctoxybenzene?
1-chloro-4-nitro-2,5-dioctoxybenzene has a molecular weight of 413.99 g/mol, XLogP of 7.73, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2,5-dioctoxybenzene is sourced from PubChem (CID 19040188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).