4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one

C18H19N3O5 — CID 133437995

IUPAC4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c22-11-13-6-7-15(21(24)25)14(10-13)19-8-3-9-20-16-4-1-2-5-17(16)26-12-18(20)23/h1-2,4-7,10,19,22H,3,8-9,11-12H2
InChIKeyMCDMOWMYUHOCHV-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.31
Rot. Bonds7

About 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one

4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one (PubChem CID 133437995) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
PubChem CID133437995
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c22-11-13-6-7-15(21(24)25)14(10-13)19-8-3-9-20-16-4-1-2-5-17(16)26-12-18(20)23/h1-2,4-7,10,19,22H,3,8-9,11-12H2
InChIKeyMCDMOWMYUHOCHV-UHFFFAOYSA-N
XLogP2.31
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one (CID 133437995) is 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one?
The InChIKey is MCDMOWMYUHOCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-11-13-6-7-15(21(24)25)14(10-13)19-8-3-9-20-16-4-1-2-5-17(16)26-12-18(20)23/h1-2,4-7,10,19,22H,3,8-9,11-12H2.
What are the key properties of 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one?
4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one has a molecular weight of 357.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(hydroxymethyl)-2-nitroanilino]propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133437995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).