4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one

C14H19N3O3 — CID 103114777

IUPAC4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
SMILESCc1c(CNC2CCCNC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-11(4-2-6-13(10)17(19)20)9-16-12-5-3-7-15-14(18)8-12/h2,4,6,12,16H,3,5,7-9H2,1H3,(H,15,18)
InChIKeyPQRNEGIMCYNTGC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.66
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one

4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one (PubChem CID 103114777) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
PubChem CID103114777
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
SMILESCc1c(CNC2CCCNC(=O)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O3/c1-10-11(4-2-6-13(10)17(19)20)9-16-12-5-3-7-15-14(18)8-12/h2,4,6,12,16H,3,5,7-9H2,1H3,(H,15,18)
InChIKeyPQRNEGIMCYNTGC-UHFFFAOYSA-N
XLogP1.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

3-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114875
4-methyl-N-[(2-methyl-3-nitrophenyl)methyl]cyclohexan-1-amine
CID 43508989
4-[(6-methyl-2-pyridinyl)methylamino]azepan-2-one
CID 63887494
3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
CID 104679548
1-cyclopropyl-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 103114661
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
N-[(2-methyl-3-nitrophenyl)methyl]-1-pyrrolidin-2-ylpropan-2-amine
CID 103114742
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one (CID 103114777) is 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one is Cc1c(CNC2CCCNC(=O)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one?
The InChIKey is PQRNEGIMCYNTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-11(4-2-6-13(10)17(19)20)9-16-12-5-3-7-15-14(18)8-12/h2,4,6,12,16H,3,5,7-9H2,1H3,(H,15,18).
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one?
4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one has a molecular weight of 277.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one is sourced from PubChem (CID 103114777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).