4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol

C13H10BrClN2O3 — CID 107737746

IUPAC4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(NCc2cc(Br)ccc2O)ccc1Cl
InChIInChI=1S/C13H10BrClN2O3/c14-9-1-4-13(18)8(5-9)7-16-10-2-3-11(15)12(6-10)17(19)20/h1-6,16,18H,7H2
InChIKeyXNAMOFJFURGBCM-UHFFFAOYSA-N
MW357.59 g/mol
LogP4.33
Rot. Bonds4

About 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol

4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol (PubChem CID 107737746) has the molecular formula C13H10BrClN2O3 and a molecular weight of 357.59 g/mol. Its IUPAC name is 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
PubChem CID107737746
Molecular FormulaC13H10BrClN2O3
Molecular Weight357.59 g/mol
Exact Mass355.96
IUPAC Name4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(NCc2cc(Br)ccc2O)ccc1Cl
InChIInChI=1S/C13H10BrClN2O3/c14-9-1-4-13(18)8(5-9)7-16-10-2-3-11(15)12(6-10)17(19)20/h1-6,16,18H,7H2
InChIKeyXNAMOFJFURGBCM-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

4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
5-[(4-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700650
N-[(3-bromofuran-2-yl)methyl]-4-chloro-3-nitroaniline
CID 106885206
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
4-chloro-N-[(2,3-difluorophenyl)methyl]-3-nitroaniline
CID 60721599
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
3-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-4-fluoroaniline
CID 104775794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol (CID 107737746) is 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(NCc2cc(Br)ccc2O)ccc1Cl.
What is the InChIKey of 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol?
The InChIKey is XNAMOFJFURGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3/c14-9-1-4-13(18)8(5-9)7-16-10-2-3-11(15)12(6-10)17(19)20/h1-6,16,18H,7H2.
What are the key properties of 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol?
4-bromo-2-[(4-chloro-3-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 4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol is sourced from PubChem (CID 107737746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).