1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene

C9H10BrNO2 — CID 131011181

IUPAC1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1CBr
InChIInChI=1S/C9H10BrNO2/c1-6-3-7(2)9(11(12)13)4-8(6)5-10/h3-4H,5H2,1-2H3
InChIKeyCYOJMZDJJKLLOP-UHFFFAOYSA-N
MW244.09 g/mol
LogP3.11
Rot. Bonds2

About 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene

1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene (PubChem CID 131011181) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
PubChem CID131011181
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1CBr
InChIInChI=1S/C9H10BrNO2/c1-6-3-7(2)9(11(12)13)4-8(6)5-10/h3-4H,5H2,1-2H3
InChIKeyCYOJMZDJJKLLOP-UHFFFAOYSA-N
XLogP3.11
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 53.11
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-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
5-(bromomethyl)-4-methyl-2-nitrobenzoic acid
CID 171012186
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
1,5-bis(bromomethyl)-2,4-dinitrobenzene
CID 3532624
2-bromo-3-(2-bromo-4-methyl-5-nitrophenyl)propanamide
CID 104815612
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
(2-iodo-4-methyl-5-nitrophenyl)methanamine
CID 171018323
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
4-bromo-6-(bromomethyl)-7-nitroisoquinoline;4-bromo-6-methyl-7-nitroisoquinoline
CID 158491377
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene?
The IUPAC name of 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene (CID 131011181) is 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene?
The canonical SMILES for 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene is Cc1cc(C)c([N+](=O)[O-])cc1CBr.
What is the InChIKey of 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene?
The InChIKey is CYOJMZDJJKLLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-6-3-7(2)9(11(12)13)4-8(6)5-10/h3-4H,5H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene?
1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene has a molecular weight of 244.09 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,4-dimethyl-5-nitrobenzene is sourced from PubChem (CID 131011181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).