1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

C13H18ClNO2 — CID 67989574

IUPAC1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)[C@H](CCl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOOWZVLLHSUNVBQ-NSHDSACASA-N
MW255.75 g/mol
LogP4.04
Rot. Bonds4

About 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene

1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (PubChem CID 67989574) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
PubChem CID67989574
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
SMILESCC(C)(C)[C@H](CCl)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18ClNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyOOWZVLLHSUNVBQ-NSHDSACASA-N
XLogP4.04
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 54.04
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

1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
tritert-butyl-[(4-nitrophenyl)methyl]phosphanium bromide
CID 25022002
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
(2S)-2-chloro-3-(4-nitrophenyl)propanenitrile
CID 691958
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
CID 152755042

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The IUPAC name of 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene (CID 67989574) is 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The canonical SMILES for 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is CC(C)(C)[C@H](CCl)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
The InChIKey is OOWZVLLHSUNVBQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,3)11(9-14)8-10-4-6-12(7-5-10)15(16)17/h4-7,11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene?
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene has a molecular weight of 255.75 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene is sourced from PubChem (CID 67989574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).