4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol

C13H10F2N2O4 — CID 43725126

IUPAC4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2)c(F)cc1F
InChIInChI=1S/C13H10F2N2O4/c14-8-4-9(15)11(17(20)21)5-10(8)16-6-7-1-2-12(18)13(19)3-7/h1-5,16,18-19H,6H2
InChIKeyBZCOGNONZNTQNI-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.90
Rot. Bonds4

About 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol

4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol (PubChem CID 43725126) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
PubChem CID43725126
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2)c(F)cc1F
InChIInChI=1S/C13H10F2N2O4/c14-8-4-9(15)11(17(20)21)5-10(8)16-6-7-1-2-12(18)13(19)3-7/h1-5,16,18-19H,6H2
InChIKeyBZCOGNONZNTQNI-UHFFFAOYSA-N
XLogP2.90
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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

N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
2-fluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 103680801
N-[(4-bromo-3-nitrophenyl)methyl]-2,4,5-trifluoroaniline
CID 62816584
2-fluoro-4-[(2-fluoro-5-nitroanilino)methyl]phenol
CID 107685495
4-[(2,5-dimethyl-4-nitroanilino)methyl]-2-fluorophenol
CID 107686077
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
4-[(2-fluoro-5-methylanilino)methyl]benzene-1,2-diol
CID 28968371
2,4-difluoro-5-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43725199
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
5-[(2-fluoro-4-nitroanilino)methyl]-2-methoxyphenol
CID 60964784
N-[3-[(3,4-dihydroxyphenyl)methylamino]-4-fluorophenyl]acetamide
CID 43672553

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol (CID 43725126) is 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol is O=[N+]([O-])c1cc(NCc2ccc(O)c(O)c2)c(F)cc1F.
What is the InChIKey of 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol?
The InChIKey is BZCOGNONZNTQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c14-8-4-9(15)11(17(20)21)5-10(8)16-6-7-1-2-12(18)13(19)3-7/h1-5,16,18-19H,6H2.
What are the key properties of 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol?
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol has a molecular weight of 296.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 43725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).