4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one

C12H15N3O4 — CID 65366471

IUPAC4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
SMILESO=C1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C12H15N3O4/c16-8-9-2-3-10(11(6-9)15(18)19)14-5-1-4-13-12(17)7-14/h2-3,6,16H,1,4-5,7-8H2,(H,13,17)
InChIKeyZLBBJZVDDZLWRH-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.41
Rot. Bonds3

About 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one

4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one (PubChem CID 65366471) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
PubChem CID65366471
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
SMILESO=C1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCN1
InChIInChI=1S/C12H15N3O4/c16-8-9-2-3-10(11(6-9)15(18)19)14-5-1-4-13-12(17)7-14/h2-3,6,16H,1,4-5,7-8H2,(H,13,17)
InChIKeyZLBBJZVDDZLWRH-UHFFFAOYSA-N
XLogP0.41
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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-[4-(hydroxymethyl)-2-methylphenyl]-1,4-diazepan-2-one
CID 65366620
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
2-nitro-3-(3-oxo-1,4-diazepan-1-yl)benzoic acid
CID 115542529
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
4-[5-(hydroxymethyl)-2-pyridinyl]-1,4-diazepan-2-one
CID 80628400
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one (CID 65366471) is 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one is O=C1CN(c2ccc(CO)cc2[N+](=O)[O-])CCCN1.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one?
The InChIKey is ZLBBJZVDDZLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c16-8-9-2-3-10(11(6-9)15(18)19)14-5-1-4-13-12(17)7-14/h2-3,6,16H,1,4-5,7-8H2,(H,13,17).
What are the key properties of 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one?
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one has a molecular weight of 265.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).