1,5-dichloro-2-nitro-4-propan-2-yloxybenzene

C9H9Cl2NO3 — CID 3016256

IUPAC1,5-dichloro-2-nitro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3
InChIKeyUSZMRJRYGHZJID-UHFFFAOYSA-N
MW250.08 g/mol
LogP3.69
Rot. Bonds3

About 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene

1,5-dichloro-2-nitro-4-propan-2-yloxybenzene (PubChem CID 3016256) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1,5-dichloro-2-nitro-4-propan-2-yloxybenzene
PubChem CID3016256
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Name1,5-dichloro-2-nitro-4-propan-2-yloxybenzene
SMILESCC(C)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3
InChIKeyUSZMRJRYGHZJID-UHFFFAOYSA-N
XLogP3.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene?
The IUPAC name of 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene (CID 3016256) is 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene.
What is the SMILES notation for 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene?
The canonical SMILES for 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene is CC(C)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene?
The InChIKey is USZMRJRYGHZJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c1-5(2)15-9-4-8(12(13)14)6(10)3-7(9)11/h3-5H,1-2H3.
What are the key properties of 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene?
1,5-dichloro-2-nitro-4-propan-2-yloxybenzene has a molecular weight of 250.08 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-nitro-4-propan-2-yloxybenzene is sourced from PubChem (CID 3016256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).