3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline

C13H10Br2N2O3 — CID 114308438

IUPAC3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
SMILESNc1cccc(COc2c(Br)cc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C13H10Br2N2O3/c14-11-5-10(17(18)19)6-12(15)13(11)20-7-8-2-1-3-9(16)4-8/h1-6H,7,16H2
InChIKeyQDVRMOHNGZYVON-UHFFFAOYSA-N
MW402.04 g/mol
LogP4.28
Rot. Bonds4

About 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline

3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline (PubChem CID 114308438) has the molecular formula C13H10Br2N2O3 and a molecular weight of 402.04 g/mol. Its IUPAC name is 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
PubChem CID114308438
Molecular FormulaC13H10Br2N2O3
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
SMILESNc1cccc(COc2c(Br)cc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C13H10Br2N2O3/c14-11-5-10(17(18)19)6-12(15)13(11)20-7-8-2-1-3-9(16)4-8/h1-6H,7,16H2
InChIKeyQDVRMOHNGZYVON-UHFFFAOYSA-N
XLogP4.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
3-[(3-aminophenyl)methoxy]pyridin-2-amine;2-aminopyridin-3-ol;3-[(3-nitrophenyl)methoxy]pyridin-2-amine
CID 158441880
1-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-nitrophenyl)methanimine
CID 126052498
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
5-(chloromethyl)-1,3-difluoro-2-[(3-nitrophenyl)methoxy]benzene
CID 79881044
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
3-[(2,6-dibromo-4-nitrophenoxy)methyl]pyridine-2-carbonitrile
CID 62920278
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline?
The IUPAC name of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline (CID 114308438) is 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline.
What is the SMILES notation for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline?
The canonical SMILES for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline is Nc1cccc(COc2c(Br)cc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline?
The InChIKey is QDVRMOHNGZYVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3/c14-11-5-10(17(18)19)6-12(15)13(11)20-7-8-2-1-3-9(16)4-8/h1-6H,7,16H2.
What are the key properties of 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline?
3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline has a molecular weight of 402.04 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline is sourced from PubChem (CID 114308438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).