1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene

C14H20ClNO2 — CID 163413517

IUPAC1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene
SMILESCCCc1c(C)c(Cl)c(CCC)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H20ClNO2/c1-5-7-11-9(3)13(15)12(8-6-2)14(10(11)4)16(17)18/h5-8H2,1-4H3
InChIKeyACMGVSZRWKXSHT-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.77
Rot. Bonds5

About 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene

1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene (PubChem CID 163413517) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene.

Molecular Properties

Compound Name1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene
PubChem CID163413517
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene
SMILESCCCc1c(C)c(Cl)c(CCC)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H20ClNO2/c1-5-7-11-9(3)13(15)12(8-6-2)14(10(11)4)16(17)18/h5-8H2,1-4H3
InChIKeyACMGVSZRWKXSHT-UHFFFAOYSA-N
XLogP4.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene?
The IUPAC name of 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene (CID 163413517) is 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene.
What is the SMILES notation for 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene?
The canonical SMILES for 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene is CCCc1c(C)c(Cl)c(CCC)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene?
The InChIKey is ACMGVSZRWKXSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-5-7-11-9(3)13(15)12(8-6-2)14(10(11)4)16(17)18/h5-8H2,1-4H3.
What are the key properties of 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene?
1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene has a molecular weight of 269.77 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene is sourced from PubChem (CID 163413517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).