2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene

C13H17BrClNO2 — CID 79580937

IUPAC2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
SMILESCC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C13H17BrClNO2/c1-8(2)12(9(3)14)7-10-6-11(15)4-5-13(10)16(17)18/h4-6,8-9,12H,7H2,1-3H3
InChIKeyPLTVXYFZRZDKCY-UHFFFAOYSA-N
MW334.64 g/mol
LogP4.85
Rot. Bonds5

About 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene

2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene (PubChem CID 79580937) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
PubChem CID79580937
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
SMILESCC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)Br
InChIInChI=1S/C13H17BrClNO2/c1-8(2)12(9(3)14)7-10-6-11(15)4-5-13(10)16(17)18/h4-6,8-9,12H,7H2,1-3H3
InChIKeyPLTVXYFZRZDKCY-UHFFFAOYSA-N
XLogP4.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 54.85
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

3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene?
The IUPAC name of 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene (CID 79580937) is 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene is CC(C)C(Cc1cc(Cl)ccc1[N+](=O)[O-])C(C)Br.
What is the InChIKey of 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene?
The InChIKey is PLTVXYFZRZDKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-8(2)12(9(3)14)7-10-6-11(15)4-5-13(10)16(17)18/h4-6,8-9,12H,7H2,1-3H3.
What are the key properties of 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene?
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene has a molecular weight of 334.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene is sourced from PubChem (CID 79580937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).