1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene

C13H18ClNO2 — CID 63559935

IUPAC1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
SMILESCCC(Cl)C(C)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18ClNO2/c1-4-12(14)9(2)8-11-6-5-7-13(10(11)3)15(16)17/h5-7,9,12H,4,8H2,1-3H3
InChIKeyMRMYYZTUWMTKJJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP4.10
Rot. Bonds5

About 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene

1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene (PubChem CID 63559935) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
PubChem CID63559935
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene
SMILESCCC(Cl)C(C)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18ClNO2/c1-4-12(14)9(2)8-11-6-5-7-13(10(11)3)15(16)17/h5-7,9,12H,4,8H2,1-3H3
InChIKeyMRMYYZTUWMTKJJ-UHFFFAOYSA-N
XLogP4.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
CID 62915828
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
N,2-dimethyl-1-(2-nitrophenyl)pentan-3-amine
CID 63561349
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565
2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61129697
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
CID 103110809
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene (CID 63559935) is 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene is CCC(Cl)C(C)Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene?
The InChIKey is MRMYYZTUWMTKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-12(14)9(2)8-11-6-5-7-13(10(11)3)15(16)17/h5-7,9,12H,4,8H2,1-3H3.
What are the key properties of 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene?
1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene has a molecular weight of 255.74 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpentyl)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 63559935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).