1-[4-(2,4-dinitroanilino)phenyl]ethanol

C14H13N3O5 — CID 141052609

IUPAC1-[4-(2,4-dinitroanilino)phenyl]ethanol
SMILESCC(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O5/c1-9(18)10-2-4-11(5-3-10)15-13-7-6-12(16(19)20)8-14(13)17(21)22/h2-9,15,18H,1H3
InChIKeySZXRLAQSTPMDBE-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-(2,4-dinitroanilino)phenyl]ethanol

1-[4-(2,4-dinitroanilino)phenyl]ethanol (PubChem CID 141052609) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-[4-(2,4-dinitroanilino)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-(2,4-dinitroanilino)phenyl]ethanol
PubChem CID141052609
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name1-[4-(2,4-dinitroanilino)phenyl]ethanol
SMILESCC(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O5/c1-9(18)10-2-4-11(5-3-10)15-13-7-6-12(16(19)20)8-14(13)17(21)22/h2-9,15,18H,1H3
InChIKeySZXRLAQSTPMDBE-UHFFFAOYSA-N
XLogP3.30
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methyl-2-nitroanilino)phenyl]ethanol
CID 141052687
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
CID 134108811
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
CID 3089132
(Z)-4-[4-(2,4-dinitroanilino)anilino]-4-oxobut-2-enoic acid
CID 5333554
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dinitroanilino)phenyl]ethanol?
The IUPAC name of 1-[4-(2,4-dinitroanilino)phenyl]ethanol (CID 141052609) is 1-[4-(2,4-dinitroanilino)phenyl]ethanol.
What is the SMILES notation for 1-[4-(2,4-dinitroanilino)phenyl]ethanol?
The canonical SMILES for 1-[4-(2,4-dinitroanilino)phenyl]ethanol is CC(O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-[4-(2,4-dinitroanilino)phenyl]ethanol?
The InChIKey is SZXRLAQSTPMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-9(18)10-2-4-11(5-3-10)15-13-7-6-12(16(19)20)8-14(13)17(21)22/h2-9,15,18H,1H3.
What are the key properties of 1-[4-(2,4-dinitroanilino)phenyl]ethanol?
1-[4-(2,4-dinitroanilino)phenyl]ethanol has a molecular weight of 303.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dinitroanilino)phenyl]ethanol is sourced from PubChem (CID 141052609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).