1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol

C14H16N2O4S — CID 133437952

IUPAC1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNc1cc(CO)ccc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C14H16N2O4S/c1-14(18,11-4-5-21-8-11)9-15-12-6-10(7-17)2-3-13(12)16(19)20/h2-6,8,15,17-18H,7,9H2,1H3
InChIKeyLMYKEVPOHFBJGV-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.47
Rot. Bonds6

About 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol

1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol (PubChem CID 133437952) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
PubChem CID133437952
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
SMILESCC(O)(CNc1cc(CO)ccc1[N+](=O)[O-])c1ccsc1
InChIInChI=1S/C14H16N2O4S/c1-14(18,11-4-5-21-8-11)9-15-12-6-10(7-17)2-3-13(12)16(19)20/h2-6,8,15,17-18H,7,9H2,1H3
InChIKeyLMYKEVPOHFBJGV-UHFFFAOYSA-N
XLogP2.47
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
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

3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
CID 133414129
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-5-nitrofuran-2-carboxamide
CID 97020043
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
1-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-3-(4-nitrophenyl)urea
CID 95775457
[3-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-4-nitrophenyl]methanol
CID 133491614
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111654148
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol?
The IUPAC name of 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol (CID 133437952) is 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol is CC(O)(CNc1cc(CO)ccc1[N+](=O)[O-])c1ccsc1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol?
The InChIKey is LMYKEVPOHFBJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(18,11-4-5-21-8-11)9-15-12-6-10(7-17)2-3-13(12)16(19)20/h2-6,8,15,17-18H,7,9H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol?
1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol has a molecular weight of 308.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol is sourced from PubChem (CID 133437952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).