2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol

C13H9Br2ClN2O3 — CID 107741009

IUPAC2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1Cl
InChIInChI=1S/C13H9Br2ClN2O3/c14-9-3-7(4-10(15)13(9)19)6-17-8-1-2-12(18(20)21)11(16)5-8/h1-5,17,19H,6H2
InChIKeyQSCATUSDJABNTG-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.09
Rot. Bonds4

About 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol

2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol (PubChem CID 107741009) has the molecular formula C13H9Br2ClN2O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
PubChem CID107741009
Molecular FormulaC13H9Br2ClN2O3
Molecular Weight436.49 g/mol
Exact Mass433.87
IUPAC Name2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1Cl
InChIInChI=1S/C13H9Br2ClN2O3/c14-9-3-7(4-10(15)13(9)19)6-17-8-1-2-12(18(20)21)11(16)5-8/h1-5,17,19H,6H2
InChIKeyQSCATUSDJABNTG-UHFFFAOYSA-N
XLogP5.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[(4-ethoxyphenyl)methyl]-4-nitroaniline
CID 82865358
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
2-bromo-4-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63047287
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol (CID 107741009) is 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1Cl.
What is the InChIKey of 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol?
The InChIKey is QSCATUSDJABNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O3/c14-9-3-7(4-10(15)13(9)19)6-17-8-1-2-12(18(20)21)11(16)5-8/h1-5,17,19H,6H2.
What are the key properties of 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol?
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol has a molecular weight of 436.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 107741009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).