1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene

C14H11BrClNO3 — CID 105406109

IUPAC1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene
SMILESCc1ccc(CCl)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrClNO3/c1-9-5-6-10(8-16)7-13(9)20-14-11(15)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3
InChIKeyJMQRMDIUZOCIGO-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.20
Rot. Bonds4

About 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene

1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene (PubChem CID 105406109) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene
PubChem CID105406109
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene
SMILESCc1ccc(CCl)cc1Oc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrClNO3/c1-9-5-6-10(8-16)7-13(9)20-14-11(15)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3
InChIKeyJMQRMDIUZOCIGO-UHFFFAOYSA-N
XLogP5.20
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bromo-6-nitrophenoxy)-4-methylbenzoic acid
CID 105405887
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
2-(2-bromophenoxy)-1-methyl-3-nitrobenzene
CID 113333873
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
1-bromo-2-(2-chloroethoxy)-3-nitrobenzene
CID 81499939
1-[4-(chloromethyl)phenoxy]-2-methyl-3-nitrobenzene
CID 54915213
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
2-(4-bromophenoxy)-4-(chloromethyl)-1-methylbenzene
CID 105405984
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
[3-(4-bromo-2-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407397
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene?
The IUPAC name of 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene (CID 105406109) is 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene is Cc1ccc(CCl)cc1Oc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene?
The InChIKey is JMQRMDIUZOCIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-9-5-6-10(8-16)7-13(9)20-14-11(15)3-2-4-12(14)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene?
1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene has a molecular weight of 356.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[5-(chloromethyl)-2-methylphenoxy]-3-nitrobenzene is sourced from PubChem (CID 105406109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).