[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol

C15H15N3O6 — CID 134108811

IUPAC[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
SMILESCc1c(CO)cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1CO
InChIInChI=1S/C15H15N3O6/c1-9-10(7-19)4-12(5-11(9)8-20)16-14-3-2-13(17(21)22)6-15(14)18(23)24/h2-6,16,19-20H,7-8H2,1H3
InChIKeyUHYNEUYTOJNYRB-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.54
Rot. Bonds6

About [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol

[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol (PubChem CID 134108811) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol.

Molecular Properties

Compound Name[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
PubChem CID134108811
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol
SMILESCc1c(CO)cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1CO
InChIInChI=1S/C15H15N3O6/c1-9-10(7-19)4-12(5-11(9)8-20)16-14-3-2-13(17(21)22)6-15(14)18(23)24/h2-6,16,19-20H,7-8H2,1H3
InChIKeyUHYNEUYTOJNYRB-UHFFFAOYSA-N
XLogP2.54
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
N-[4-(2,4-dinitroanilino)phenyl]-3-methylbutanamide
CID 17194005
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
(2,4-dinitrophenyl)carbamic acid
CID 154114547
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol?
The IUPAC name of [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol (CID 134108811) is [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol.
What is the SMILES notation for [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol?
The canonical SMILES for [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol is Cc1c(CO)cc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1CO.
What is the InChIKey of [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol?
The InChIKey is UHYNEUYTOJNYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-9-10(7-19)4-12(5-11(9)8-20)16-14-3-2-13(17(21)22)6-15(14)18(23)24/h2-6,16,19-20H,7-8H2,1H3.
What are the key properties of [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol?
[5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol has a molecular weight of 333.30 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dinitroanilino)-3-(hydroxymethyl)-2-methylphenyl]methanol is sourced from PubChem (CID 134108811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).