chlorobenzene;cumene;2-methylheptane;nitromethane

C24H38ClNO2 — CID 67913166

IUPACchlorobenzene;cumene;2-methylheptane;nitromethane
SMILESCC(C)c1ccccc1.CCCCCC(C)C.C[N+](=O)[O-].Clc1ccccc1
InChIInChI=1S/C9H12.C8H18.C6H5Cl.CH3NO2/c1-8(2)9-6-4-3-5-7-9;1-4-5-6-7-8(2)3;7-6-4-2-1-3-5-6;1-2(3)4/h3-8H,1-2H3;8H,4-7H2,1-3H3;1-5H;1H3
InChIKeyWQJYLDKBKVARDE-UHFFFAOYSA-N
MW408.03 g/mol
LogP8.27
Rot. Bonds5

About chlorobenzene;cumene;2-methylheptane;nitromethane

chlorobenzene;cumene;2-methylheptane;nitromethane (PubChem CID 67913166) has the molecular formula C24H38ClNO2 and a molecular weight of 408.03 g/mol. Its IUPAC name is chlorobenzene;cumene;2-methylheptane;nitromethane.

Molecular Properties

Compound Namechlorobenzene;cumene;2-methylheptane;nitromethane
PubChem CID67913166
Molecular FormulaC24H38ClNO2
Molecular Weight408.03 g/mol
Exact Mass407.26
IUPAC Namechlorobenzene;cumene;2-methylheptane;nitromethane
SMILESCC(C)c1ccccc1.CCCCCC(C)C.C[N+](=O)[O-].Clc1ccccc1
InChIInChI=1S/C9H12.C8H18.C6H5Cl.CH3NO2/c1-8(2)9-6-4-3-5-7-9;1-4-5-6-7-8(2)3;7-6-4-2-1-3-5-6;1-2(3)4/h3-8H,1-2H3;8H,4-7H2,1-3H3;1-5H;1H3
InChIKeyWQJYLDKBKVARDE-UHFFFAOYSA-N
XLogP8.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.03
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,9-dinitroheptadecylbenzene
CID 91298274
cumene;N-octadecyloctadecan-1-amine
CID 67656725
(1-chloro-7-methyloctyl)benzene
CID 83169221
2-nitrooctylsulfanylbenzene
CID 54262979
1-bromododecane;cumene
CID 174305646
1-(1-chlorooctyl)-4-propan-2-ylbenzene
CID 55199303
cumene;octanoic acid
CID 174815768
N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid
CID 173299756
1-(5-methyl-1-phenylhexyl)-4-pentylbenzene
CID 123286485
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
5-methyl-N-(1-phenylbutyl)hexan-1-amine
CID 115324964
cumene;2-methylpropane;propane
CID 158125037

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;cumene;2-methylheptane;nitromethane?
The IUPAC name of chlorobenzene;cumene;2-methylheptane;nitromethane (CID 67913166) is chlorobenzene;cumene;2-methylheptane;nitromethane.
What is the SMILES notation for chlorobenzene;cumene;2-methylheptane;nitromethane?
The canonical SMILES for chlorobenzene;cumene;2-methylheptane;nitromethane is CC(C)c1ccccc1.CCCCCC(C)C.C[N+](=O)[O-].Clc1ccccc1.
What is the InChIKey of chlorobenzene;cumene;2-methylheptane;nitromethane?
The InChIKey is WQJYLDKBKVARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H18.C6H5Cl.CH3NO2/c1-8(2)9-6-4-3-5-7-9;1-4-5-6-7-8(2)3;7-6-4-2-1-3-5-6;1-2(3)4/h3-8H,1-2H3;8H,4-7H2,1-3H3;1-5H;1H3.
What are the key properties of chlorobenzene;cumene;2-methylheptane;nitromethane?
chlorobenzene;cumene;2-methylheptane;nitromethane has a molecular weight of 408.03 g/mol, XLogP of 8.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;cumene;2-methylheptane;nitromethane is sourced from PubChem (CID 67913166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).