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

C13H10Cl2N2O3 — CID 115951186

IUPAC2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C13H10Cl2N2O3/c14-9-4-5-11(12(6-9)17(19)20)16-7-8-2-1-3-10(15)13(8)18/h1-6,16,18H,7H2
InChIKeyCAIQNKNSXGQHHY-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.22
Rot. Bonds4

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

2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol (PubChem CID 115951186) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
PubChem CID115951186
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cl)c1O
InChIInChI=1S/C13H10Cl2N2O3/c14-9-4-5-11(12(6-9)17(19)20)16-7-8-2-1-3-10(15)13(8)18/h1-6,16,18H,7H2
InChIKeyCAIQNKNSXGQHHY-UHFFFAOYSA-N
XLogP4.22
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.22
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-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 114317991
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
2-chloro-6-[(4-chloro-2-fluoroanilino)methyl]phenol
CID 112606494
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
2-chloro-6-[(2,4-difluoro-6-nitroanilino)methyl]phenol
CID 115951738
2-chloro-6-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 112606398
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
2-methyl-6-[(4-methyl-2-nitroanilino)methyl]phenol
CID 115951296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol (CID 115951186) is 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(Cl)ccc1NCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol?
The InChIKey is CAIQNKNSXGQHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c14-9-4-5-11(12(6-9)17(19)20)16-7-8-2-1-3-10(15)13(8)18/h1-6,16,18H,7H2.
What are the key properties of 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol?
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol has a molecular weight of 313.14 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 115951186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).