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

C16H14Br2ClN3O3 — CID 4218746

IUPAC2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1
InChIInChI=1S/C16H14Br2ClN3O3/c17-11-6-10(16(23)13(18)7-11)9-20-4-1-5-21-15-3-2-12(22(24)25)8-14(15)19/h2-3,6-9,21,23H,1,4-5H2/b20-9+
InChIKeyHJMBETHRYACLNW-AWQFTUOYSA-N
MW491.57 g/mol
LogP5.40
Rot. Bonds7

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

2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol (PubChem CID 4218746) has the molecular formula C16H14Br2ClN3O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol
PubChem CID4218746
Molecular FormulaC16H14Br2ClN3O3
Molecular Weight491.57 g/mol
Exact Mass488.91
IUPAC Name2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol
SMILESO=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1
InChIInChI=1S/C16H14Br2ClN3O3/c17-11-6-10(16(23)13(18)7-11)9-20-4-1-5-21-15-3-2-12(22(24)25)8-14(15)19/h2-3,6-9,21,23H,1,4-5H2/b20-9+
InChIKeyHJMBETHRYACLNW-AWQFTUOYSA-N
XLogP5.40
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-chloro-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]-4-[(2-chlorophenyl)methyl]phenol
CID 4301729
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135615412
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
2-(4-bromophenoxy)-N-[2-(2-chloro-4-nitroanilino)ethylcarbamothioyl]acetamide
CID 3392317
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2,4-dibromo-6-[(2-methoxy-4-nitrophenyl)iminomethyl]phenol
CID 4305611

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol (CID 4218746) is 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol is O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Br)cc(Br)c2O)c(Cl)c1.
What is the InChIKey of 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol?
The InChIKey is HJMBETHRYACLNW-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H14Br2ClN3O3/c17-11-6-10(16(23)13(18)7-11)9-20-4-1-5-21-15-3-2-12(22(24)25)8-14(15)19/h2-3,6-9,21,23H,1,4-5H2/b20-9+.
What are the key properties of 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol?
2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol has a molecular weight of 491.57 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(2-chloro-4-nitroanilino)propyliminomethyl]phenol is sourced from PubChem (CID 4218746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).