2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline

C8H7Br2ClN2O3 — CID 5047509

IUPAC2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(NCOCCl)c(Br)c1
InChIInChI=1S/C8H7Br2ClN2O3/c9-6-1-5(13(14)15)2-7(10)8(6)12-4-16-3-11/h1-2,12H,3-4H2
InChIKeyUBVGDQPRJOCXQF-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.70
Rot. Bonds5

About 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline

2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline (PubChem CID 5047509) has the molecular formula C8H7Br2ClN2O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline
PubChem CID5047509
Molecular FormulaC8H7Br2ClN2O3
Molecular Weight374.42 g/mol
Exact Mass371.85
IUPAC Name2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(NCOCCl)c(Br)c1
InChIInChI=1S/C8H7Br2ClN2O3/c9-6-1-5(13(14)15)2-7(10)8(6)12-4-16-3-11/h1-2,12H,3-4H2
InChIKeyUBVGDQPRJOCXQF-UHFFFAOYSA-N
XLogP3.70
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4,6-dinitroaniline
CID 168580748
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
2,6-dibromo-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 107598994
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
1,3-dibromo-2-[5-chloro-2-(chloromethyl)phenoxy]-5-nitrobenzene
CID 114847088

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline?
The IUPAC name of 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline (CID 5047509) is 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline?
The canonical SMILES for 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline is O=[N+]([O-])c1cc(Br)c(NCOCCl)c(Br)c1.
What is the InChIKey of 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline?
The InChIKey is UBVGDQPRJOCXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br2ClN2O3/c9-6-1-5(13(14)15)2-7(10)8(6)12-4-16-3-11/h1-2,12H,3-4H2.
What are the key properties of 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline?
2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline has a molecular weight of 374.42 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(chloromethoxymethyl)-4-nitroaniline is sourced from PubChem (CID 5047509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).