1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene

C15H13BrClNO3 — CID 106864563

IUPAC1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(COc2ccc([N+](=O)[O-])cc2CBr)c(Cl)c1
InChIInChI=1S/C15H13BrClNO3/c1-10-2-3-11(14(17)6-10)9-21-15-5-4-13(18(19)20)7-12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyCDHHMGXVOMPPFV-UHFFFAOYSA-N
MW370.63 g/mol
LogP5.03
Rot. Bonds5

About 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene

1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene (PubChem CID 106864563) has the molecular formula C15H13BrClNO3 and a molecular weight of 370.63 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
PubChem CID106864563
Molecular FormulaC15H13BrClNO3
Molecular Weight370.63 g/mol
Exact Mass368.98
IUPAC Name1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene
SMILESCc1ccc(COc2ccc([N+](=O)[O-])cc2CBr)c(Cl)c1
InChIInChI=1S/C15H13BrClNO3/c1-10-2-3-11(14(17)6-10)9-21-15-5-4-13(18(19)20)7-12(15)8-16/h2-7H,8-9H2,1H3
InChIKeyCDHHMGXVOMPPFV-UHFFFAOYSA-N
XLogP5.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.03
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

2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
3-bromo-5-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 104799091

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene?
The IUPAC name of 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene (CID 106864563) is 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene.
What is the SMILES notation for 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene?
The canonical SMILES for 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene is Cc1ccc(COc2ccc([N+](=O)[O-])cc2CBr)c(Cl)c1.
What is the InChIKey of 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene?
The InChIKey is CDHHMGXVOMPPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO3/c1-10-2-3-11(14(17)6-10)9-21-15-5-4-13(18(19)20)7-12(15)8-16/h2-7H,8-9H2,1H3.
What are the key properties of 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene?
1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene has a molecular weight of 370.63 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-4-methylbenzene is sourced from PubChem (CID 106864563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).