1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one

C13H17N3O4 — CID 63371876

IUPAC1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
SMILESC[C@@H](O)c1ccc(N2CCNC(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9(17)10-2-3-11(12(8-10)16(19)20)15-6-4-13(18)14-5-7-15/h2-3,8-9,17H,4-7H2,1H3,(H,14,18)/t9-/m1/s1
InChIKeyQVQHGBXBRSEBNU-SECBINFHSA-N
MW279.30 g/mol
LogP0.97
Rot. Bonds3

About 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one

1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one (PubChem CID 63371876) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
PubChem CID63371876
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one
SMILESC[C@@H](O)c1ccc(N2CCNC(=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-9(17)10-2-3-11(12(8-10)16(19)20)15-6-4-13(18)14-5-7-15/h2-3,8-9,17H,4-7H2,1H3,(H,14,18)/t9-/m1/s1
InChIKeyQVQHGBXBRSEBNU-SECBINFHSA-N
XLogP0.97
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.97
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-(1-hydroxyethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366378
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
4-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-3,3-dimethylpiperazin-2-one
CID 78946014
(1S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]ethanol
CID 78939765
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-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
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-(2-nitro-4-propan-2-ylphenyl)piperazine
CID 146771936
1-[4-[(1R)-1-hydroxyethyl]phenyl]-1,4-diazepan-5-one
CID 78941118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one (CID 63371876) is 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one is C[C@@H](O)c1ccc(N2CCNC(=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one?
The InChIKey is QVQHGBXBRSEBNU-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(17)10-2-3-11(12(8-10)16(19)20)15-6-4-13(18)14-5-7-15/h2-3,8-9,17H,4-7H2,1H3,(H,14,18)/t9-/m1/s1.
What are the key properties of 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one?
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one has a molecular weight of 279.30 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63371876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).