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

C13H10Cl2N2O3 — CID 114317991

IUPAC3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1c(O)cccc1Cl
InChIInChI=1S/C13H10Cl2N2O3/c14-8-4-5-11(12(6-8)17(19)20)16-7-9-10(15)2-1-3-13(9)18/h1-6,16,18H,7H2
InChIKeyOZKTYDPQJKDGIJ-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.22
Rot. Bonds4

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

3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol (PubChem CID 114317991) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
PubChem CID114317991
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1NCc1c(O)cccc1Cl
InChIInChI=1S/C13H10Cl2N2O3/c14-8-4-5-11(12(6-8)17(19)20)16-7-9-10(15)2-1-3-13(9)18/h1-6,16,18H,7H2
InChIKeyOZKTYDPQJKDGIJ-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

2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-[(4-chloro-2-nitroanilino)methyl]-2,6-difluorophenol
CID 79882238
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-chloro-N-[(2,3-difluorophenyl)methyl]-2-nitroaniline
CID 63667211
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol (CID 114317991) is 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1cc(Cl)ccc1NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol?
The InChIKey is OZKTYDPQJKDGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c14-8-4-5-11(12(6-8)17(19)20)16-7-9-10(15)2-1-3-13(9)18/h1-6,16,18H,7H2.
What are the key properties of 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol?
3-chloro-2-[(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 3-chloro-2-[(4-chloro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 114317991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).