2-(4-chloro-2,6-dinitroanilino)phenol

C12H8ClN3O5 — CID 71415769

IUPAC2-(4-chloro-2,6-dinitroanilino)phenol
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1O
InChIInChI=1S/C12H8ClN3O5/c13-7-5-9(15(18)19)12(10(6-7)16(20)21)14-8-3-1-2-4-11(8)17/h1-6,14,17H
InChIKeyCQLGNYJZEXTZLS-UHFFFAOYSA-N
MW309.67 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-chloro-2,6-dinitroanilino)phenol

2-(4-chloro-2,6-dinitroanilino)phenol (PubChem CID 71415769) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dinitroanilino)phenol.

Molecular Properties

Compound Name2-(4-chloro-2,6-dinitroanilino)phenol
PubChem CID71415769
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name2-(4-chloro-2,6-dinitroanilino)phenol
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1O
InChIInChI=1S/C12H8ClN3O5/c13-7-5-9(15(18)19)12(10(6-7)16(20)21)14-8-3-1-2-4-11(8)17/h1-6,14,17H
InChIKeyCQLGNYJZEXTZLS-UHFFFAOYSA-N
XLogP3.61
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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-(2,4-Dinitroanilino)phenol
CID 3100915
2-[4-(4-Chloro-2-nitrophenyl)-1-piperazinyl]phenol
CID 5134691
4-Chloro-2-(2,4-dinitroanilino)phenol
CID 5360153
2-[(2,4,6-Trinitrophenyl)amino]phenol
CID 3704939
Smssf-0625483
CID 21178335
2-(2-Nitroanilino)phenol
CID 14224815
2-(2-Amino-5-fluoroanilino)-4-chlorophenol
CID 19771090
2-(2-Amino-4-fluoroanilino)-4-chlorophenol
CID 19771125
4-Chloro-2-(4-fluoro-2-nitroanilino)phenol
CID 19771128
4-Chloro-2-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 54399222
4-Nitro-2-(2,4,6-trinitroanilino)phenol
CID 71415768
2-Amino-4-(5-chloro-2-hydroxyanilino)phenol
CID 123509412

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dinitroanilino)phenol?
The IUPAC name of 2-(4-chloro-2,6-dinitroanilino)phenol (CID 71415769) is 2-(4-chloro-2,6-dinitroanilino)phenol.
What is the SMILES notation for 2-(4-chloro-2,6-dinitroanilino)phenol?
The canonical SMILES for 2-(4-chloro-2,6-dinitroanilino)phenol is O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1O.
What is the InChIKey of 2-(4-chloro-2,6-dinitroanilino)phenol?
The InChIKey is CQLGNYJZEXTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-7-5-9(15(18)19)12(10(6-7)16(20)21)14-8-3-1-2-4-11(8)17/h1-6,14,17H.
What are the key properties of 2-(4-chloro-2,6-dinitroanilino)phenol?
2-(4-chloro-2,6-dinitroanilino)phenol has a molecular weight of 309.67 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dinitroanilino)phenol is sourced from PubChem (CID 71415769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).