1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene

C9H9Br2NO2 — CID 130140692

IUPAC1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(C(C)Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9Br2NO2/c1-5-8(11)3-7(6(2)10)4-9(5)12(13)14/h3-4,6H,1-2H3
InChIKeyQWKJPTCBTYZKAX-UHFFFAOYSA-N
MW322.98 g/mol
LogP4.12
Rot. Bonds2

About 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene

1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene (PubChem CID 130140692) has the molecular formula C9H9Br2NO2 and a molecular weight of 322.98 g/mol. Its IUPAC name is 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
PubChem CID130140692
Molecular FormulaC9H9Br2NO2
Molecular Weight322.98 g/mol
Exact Mass320.90
IUPAC Name1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
SMILESCc1c(Br)cc(C(C)Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9Br2NO2/c1-5-8(11)3-7(6(2)10)4-9(5)12(13)14/h3-4,6H,1-2H3
InChIKeyQWKJPTCBTYZKAX-UHFFFAOYSA-N
XLogP4.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.98
LogP ≤ 54.12
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'}

Analyze 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
2-bromo-4-(1-hydroxypropan-2-yl)-6-nitrophenol
CID 117441544
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
2-methyl-1,3,5-trinitrobenzene
CID 87172748
N-(3-bromo-4-methyl-5-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373129
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
4-methyl-3,5-dinitroaniline
CID 29574
CID 158735382
CID 158735382

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene?
The IUPAC name of 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene (CID 130140692) is 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene is Cc1c(Br)cc(C(C)Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene?
The InChIKey is QWKJPTCBTYZKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br2NO2/c1-5-8(11)3-7(6(2)10)4-9(5)12(13)14/h3-4,6H,1-2H3.
What are the key properties of 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene?
1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene has a molecular weight of 322.98 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene is sourced from PubChem (CID 130140692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).