1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one

C14H19N3O3 — CID 62208169

IUPAC1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1=O
InChIInChI=1S/C14H19N3O3/c1-15-13-7-6-12(17(19)20)9-11(13)10-16-8-4-2-3-5-14(16)18/h6-7,9,15H,2-5,8,10H2,1H3
InChIKeyJMZDZLXZSJWJMG-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.54
Rot. Bonds4

About 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one

1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one (PubChem CID 62208169) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
PubChem CID62208169
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
SMILESCNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1=O
InChIInChI=1S/C14H19N3O3/c1-15-13-7-6-12(17(19)20)9-11(13)10-16-8-4-2-3-5-14(16)18/h6-7,9,15H,2-5,8,10H2,1H3
InChIKeyJMZDZLXZSJWJMG-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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

1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
N-methyl-2-[(2-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178934
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
CID 107351752
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
CID 80580730
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 62245598

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one?
The IUPAC name of 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one (CID 62208169) is 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one?
The canonical SMILES for 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one is CNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1=O.
What is the InChIKey of 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one?
The InChIKey is JMZDZLXZSJWJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-15-13-7-6-12(17(19)20)9-11(13)10-16-8-4-2-3-5-14(16)18/h6-7,9,15H,2-5,8,10H2,1H3.
What are the key properties of 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one?
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one has a molecular weight of 277.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one is sourced from PubChem (CID 62208169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).