1-[1-(3-nitroanilino)ethyl]azepan-2-one

C14H19N3O3 — CID 54671647

IUPAC1-[1-(3-nitroanilino)ethyl]azepan-2-one
SMILESCC(Nc1cccc([N+](=O)[O-])c1)N1CCCCCC1=O
InChIInChI=1S/C14H19N3O3/c1-11(16-9-4-2-3-8-14(16)18)15-12-6-5-7-13(10-12)17(19)20/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyCTLAUJROALQTNO-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.76
Rot. Bonds4

About 1-[1-(3-nitroanilino)ethyl]azepan-2-one

1-[1-(3-nitroanilino)ethyl]azepan-2-one (PubChem CID 54671647) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[1-(3-nitroanilino)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[1-(3-nitroanilino)ethyl]azepan-2-one
PubChem CID54671647
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[1-(3-nitroanilino)ethyl]azepan-2-one
SMILESCC(Nc1cccc([N+](=O)[O-])c1)N1CCCCCC1=O
InChIInChI=1S/C14H19N3O3/c1-11(16-9-4-2-3-8-14(16)18)15-12-6-5-7-13(10-12)17(19)20/h5-7,10-11,15H,2-4,8-9H2,1H3
InChIKeyCTLAUJROALQTNO-UHFFFAOYSA-N
XLogP2.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
N-(3-nitrophenyl)-2-[3-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 51248679
1-(3-nitrophenyl)piperidin-2-one
CID 46786184
3-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 54967768
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(cyclododecylideneamino)-3-nitroaniline
CID 4035355
4-nitro-N-(1-pyrrolidin-1-ylethyl)aniline
CID 91987754
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486862
3-nitro-N'-[2-(2-oxoazepan-1-yl)acetyl]benzohydrazide
CID 9218965
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-nitroanilino)ethyl]azepan-2-one?
The IUPAC name of 1-[1-(3-nitroanilino)ethyl]azepan-2-one (CID 54671647) is 1-[1-(3-nitroanilino)ethyl]azepan-2-one.
What is the SMILES notation for 1-[1-(3-nitroanilino)ethyl]azepan-2-one?
The canonical SMILES for 1-[1-(3-nitroanilino)ethyl]azepan-2-one is CC(Nc1cccc([N+](=O)[O-])c1)N1CCCCCC1=O.
What is the InChIKey of 1-[1-(3-nitroanilino)ethyl]azepan-2-one?
The InChIKey is CTLAUJROALQTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(16-9-4-2-3-8-14(16)18)15-12-6-5-7-13(10-12)17(19)20/h5-7,10-11,15H,2-4,8-9H2,1H3.
What are the key properties of 1-[1-(3-nitroanilino)ethyl]azepan-2-one?
1-[1-(3-nitroanilino)ethyl]azepan-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-nitroanilino)ethyl]azepan-2-one is sourced from PubChem (CID 54671647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).