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

C12H8ClN3O5 — CID 5360153

IUPAC4-chloro-2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H
InChIKeyNMDMHKVCPISZTF-UHFFFAOYSA-N
MW309.67 g/mol
LogP3.61
Rot. Bonds4

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

4-chloro-2-(2,4-dinitroanilino)phenol (PubChem CID 5360153) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 4-chloro-2-(2,4-dinitroanilino)phenol.

Molecular Properties

Compound Name4-chloro-2-(2,4-dinitroanilino)phenol
PubChem CID5360153
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name4-chloro-2-(2,4-dinitroanilino)phenol
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H
InChIKeyNMDMHKVCPISZTF-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

4-(2,4-Dinitroanilino)phenol
CID 3858081
2-(2,4-Dinitroanilino)phenol
CID 3100915
2-[(2,4,6-Trinitrophenyl)amino]phenol
CID 3704939
Smssf-0625483
CID 21178335
1-(5-Chloro-2-hydroxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13642420
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-(4-Chloro-2,6-dinitroanilino)phenol
CID 71415769

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,4-dinitroanilino)phenol?
The IUPAC name of 4-chloro-2-(2,4-dinitroanilino)phenol (CID 5360153) is 4-chloro-2-(2,4-dinitroanilino)phenol.
What is the SMILES notation for 4-chloro-2-(2,4-dinitroanilino)phenol?
The canonical SMILES for 4-chloro-2-(2,4-dinitroanilino)phenol is O=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-2-(2,4-dinitroanilino)phenol?
The InChIKey is NMDMHKVCPISZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,14,17H.
What are the key properties of 4-chloro-2-(2,4-dinitroanilino)phenol?
4-chloro-2-(2,4-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 4-chloro-2-(2,4-dinitroanilino)phenol is sourced from PubChem (CID 5360153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).