1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene

C16H16BrNO3 — CID 115557949

IUPAC1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16BrNO3/c1-11(2)13-4-3-5-14(9-13)21-10-12-6-7-15(17)16(8-12)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyMDUNDDOHNFJTOR-UHFFFAOYSA-N
MW350.21 g/mol
LogP5.06
Rot. Bonds5

About 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene

1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene (PubChem CID 115557949) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
PubChem CID115557949
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16BrNO3/c1-11(2)13-4-3-5-14(9-13)21-10-12-6-7-15(17)16(8-12)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeyMDUNDDOHNFJTOR-UHFFFAOYSA-N
XLogP5.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.21
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[(3-ethoxyphenoxy)methyl]-2-nitrobenzene
CID 115558049
1-bromo-4-[(3-iodophenoxy)methyl]-2-nitrobenzene
CID 115558023
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
(2R)-1-[(4-bromo-3-nitrophenyl)methoxy]propan-2-amine
CID 166595541
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
(1S)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 63367375
(1R)-1-[3-[(2-nitrophenyl)methoxy]phenyl]ethanamine
CID 78937008

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene (CID 115557949) is 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene is CC(C)c1cccc(OCc2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is MDUNDDOHNFJTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11(2)13-4-3-5-14(9-13)21-10-12-6-7-15(17)16(8-12)18(19)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene?
1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 350.21 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitro-4-[(3-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 115557949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).