1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene

C12H15ClINO2 — CID 66081366

IUPAC1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
SMILESCC(C)C(c1ccc(I)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H15ClINO2/c1-7(2)12(8(3)13)10-5-4-9(14)6-11(10)15(16)17/h4-8,12H,1-3H3
InChIKeyQVODFIPQBFBQSH-UHFFFAOYSA-N
MW367.61 g/mol
LogP4.57
Rot. Bonds4

About 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene

1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene (PubChem CID 66081366) has the molecular formula C12H15ClINO2 and a molecular weight of 367.61 g/mol. Its IUPAC name is 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
PubChem CID66081366
Molecular FormulaC12H15ClINO2
Molecular Weight367.61 g/mol
Exact Mass366.98
IUPAC Name1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
SMILESCC(C)C(c1ccc(I)cc1[N+](=O)[O-])C(C)Cl
InChIInChI=1S/C12H15ClINO2/c1-7(2)12(8(3)13)10-5-4-9(14)6-11(10)15(16)17/h4-8,12H,1-3H3
InChIKeyQVODFIPQBFBQSH-UHFFFAOYSA-N
XLogP4.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3-(4-iodo-2-nitrophenyl)butan-2-amine
CID 66080762
1-(4-iodo-2-nitrophenyl)propan-1-ol
CID 66830956
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
CID 63198061
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
CID 70467899
1-(2-bromo-4-methylpentan-3-yl)-4-methylsulfonyl-2-nitrobenzene
CID 63205488
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-(2-chloro-4-methylpentan-3-yl)-4-methyl-5-nitropyridine
CID 79175719
1-(2-chloropentan-3-yl)-4-methyl-2-nitrobenzene
CID 63202680
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene?
The IUPAC name of 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene (CID 66081366) is 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene?
The canonical SMILES for 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene is CC(C)C(c1ccc(I)cc1[N+](=O)[O-])C(C)Cl.
What is the InChIKey of 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene?
The InChIKey is QVODFIPQBFBQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO2/c1-7(2)12(8(3)13)10-5-4-9(14)6-11(10)15(16)17/h4-8,12H,1-3H3.
What are the key properties of 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene?
1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene has a molecular weight of 367.61 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene is sourced from PubChem (CID 66081366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).