2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol

C14H12Br2N2O3 — CID 107740595

IUPAC2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
SMILESCc1ccc([N+](=O)[O-])cc1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H12Br2N2O3/c1-8-2-3-10(18(20)21)6-13(8)17-7-9-4-11(15)14(19)12(16)5-9/h2-6,17,19H,7H2,1H3
InChIKeyBIPZOUUTKJZKRV-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.75
Rot. Bonds4

About 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol

2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol (PubChem CID 107740595) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
PubChem CID107740595
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
SMILESCc1ccc([N+](=O)[O-])cc1NCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H12Br2N2O3/c1-8-2-3-10(18(20)21)6-13(8)17-7-9-4-11(15)14(19)12(16)5-9/h2-6,17,19H,7H2,1H3
InChIKeyBIPZOUUTKJZKRV-UHFFFAOYSA-N
XLogP4.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.75
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

2,6-difluoro-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 79882741
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632
N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
5-methoxy-2-[(2-methyl-5-nitroanilino)methyl]phenol
CID 61261387
3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 103350743
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-(1H-indol-5-ylmethyl)-2-methyl-5-nitroaniline
CID 102909693
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol (CID 107740595) is 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol is Cc1ccc([N+](=O)[O-])cc1NCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol?
The InChIKey is BIPZOUUTKJZKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-8-2-3-10(18(20)21)6-13(8)17-7-9-4-11(15)14(19)12(16)5-9/h2-6,17,19H,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol?
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol has a molecular weight of 416.07 g/mol, XLogP of 4.75, 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-[(2-methyl-5-nitroanilino)methyl]phenol is sourced from PubChem (CID 107740595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).