1,3-dimethyl-2-nitro-5-octoxybenzene

C16H25NO3 — CID 18519339

IUPAC1,3-dimethyl-2-nitro-5-octoxybenzene
SMILESCCCCCCCCOc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-5-6-7-8-9-10-20-15-11-13(2)16(17(18)19)14(3)12-15/h11-12H,4-10H2,1-3H3
InChIKeyPSRJHQZWKXEKSK-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.95
Rot. Bonds9

About 1,3-dimethyl-2-nitro-5-octoxybenzene

1,3-dimethyl-2-nitro-5-octoxybenzene (PubChem CID 18519339) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1,3-dimethyl-2-nitro-5-octoxybenzene.

Molecular Properties

Compound Name1,3-dimethyl-2-nitro-5-octoxybenzene
PubChem CID18519339
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name1,3-dimethyl-2-nitro-5-octoxybenzene
SMILESCCCCCCCCOc1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-5-6-7-8-9-10-20-15-11-13(2)16(17(18)19)14(3)12-15/h11-12H,4-10H2,1-3H3
InChIKeyPSRJHQZWKXEKSK-UHFFFAOYSA-N
XLogP4.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.95
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'}

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Related Compounds

5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
CID 59045966
1-nitro-4-octadecoxybenzene
CID 4258205
2-nitro-1,3-dioctoxybenzene
CID 537243
1,3-dimethyl-2-methylsulfonyl-5-tricosoxybenzene
CID 70896677
1-nitro-3-octoxybenzene
CID 3442932
2-tert-butyl-5-hexoxy-1,3-dimethylbenzene
CID 155766405
1,5-dihexoxy-2,3-dimethylbenzene
CID 23531654
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexadecoxy-2,6-dimethylbenzenesulfonic acid
CID 4082127
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1,8-dinitro-2,3,6,7,10,11-hexa(undecoxy)triphenylene
CID 102112101
5-heptoxy-2-nitrobenzonitrile
CID 115501456

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-nitro-5-octoxybenzene?
The IUPAC name of 1,3-dimethyl-2-nitro-5-octoxybenzene (CID 18519339) is 1,3-dimethyl-2-nitro-5-octoxybenzene.
What is the SMILES notation for 1,3-dimethyl-2-nitro-5-octoxybenzene?
The canonical SMILES for 1,3-dimethyl-2-nitro-5-octoxybenzene is CCCCCCCCOc1cc(C)c([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1,3-dimethyl-2-nitro-5-octoxybenzene?
The InChIKey is PSRJHQZWKXEKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-5-6-7-8-9-10-20-15-11-13(2)16(17(18)19)14(3)12-15/h11-12H,4-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-2-nitro-5-octoxybenzene?
1,3-dimethyl-2-nitro-5-octoxybenzene has a molecular weight of 279.38 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-nitro-5-octoxybenzene is sourced from PubChem (CID 18519339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).