2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol

C13H10BrClN2O3 — CID 61390968

IUPAC2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(Br)c2O)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O3/c14-10-3-1-2-8(13(10)18)7-16-12-5-4-9(17(19)20)6-11(12)15/h1-6,16,18H,7H2
InChIKeyJAGGZRHOWYZRMJ-UHFFFAOYSA-N
MW357.59 g/mol
LogP4.33
Rot. Bonds4

About 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol

2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol (PubChem CID 61390968) has the molecular formula C13H10BrClN2O3 and a molecular weight of 357.59 g/mol. Its IUPAC name is 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
PubChem CID61390968
Molecular FormulaC13H10BrClN2O3
Molecular Weight357.59 g/mol
Exact Mass355.96
IUPAC Name2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(Br)c2O)c(Cl)c1
InChIInChI=1S/C13H10BrClN2O3/c14-10-3-1-2-8(13(10)18)7-16-12-5-4-9(17(19)20)6-11(12)15/h1-6,16,18H,7H2
InChIKeyJAGGZRHOWYZRMJ-UHFFFAOYSA-N
XLogP4.33
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-bromo-6-[(5-bromo-2-chloroanilino)methyl]phenol
CID 63477386
4-[(2-bromo-5-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730942
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol (CID 61390968) is 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(NCc2cccc(Br)c2O)c(Cl)c1.
What is the InChIKey of 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol?
The InChIKey is JAGGZRHOWYZRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3/c14-10-3-1-2-8(13(10)18)7-16-12-5-4-9(17(19)20)6-11(12)15/h1-6,16,18H,7H2.
What are the key properties of 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol?
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol has a molecular weight of 357.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol is sourced from PubChem (CID 61390968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).