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

C14H19N3O4 — CID 102889540

IUPAC4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(O)c1ccc(N2CCCN(C)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-10(18)11-4-5-12(13(8-11)17(20)21)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,18H,3,6-7,9H2,1-2H3
InChIKeyRWDYGQBDQZMBNJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.32
Rot. Bonds3

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

4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889540) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889540
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(O)c1ccc(N2CCCN(C)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c1-10(18)11-4-5-12(13(8-11)17(20)21)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,18H,3,6-7,9H2,1-2H3
InChIKeyRWDYGQBDQZMBNJ-UHFFFAOYSA-N
XLogP1.32
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
1-[4-(4,4-dimethylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 62930557
(1R)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 63371043
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
CID 63371876
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one (CID 102889540) is 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one is CC(O)c1ccc(N2CCCN(C)C(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is RWDYGQBDQZMBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-10(18)11-4-5-12(13(8-11)17(20)21)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,18H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 293.32 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).