1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one

C15H21N3O3 — CID 62208003

IUPAC1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
SMILESCCNc1ccc(CN2CCCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-16-13-8-7-12(10-14(13)18(20)21)11-17-9-5-3-4-6-15(17)19/h7-8,10,16H,2-6,9,11H2,1H3
InChIKeyMHGVGRQLCBNQTH-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds5

About 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one

1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one (PubChem CID 62208003) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
PubChem CID62208003
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
SMILESCCNc1ccc(CN2CCCCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-2-16-13-8-7-12(10-14(13)18(20)21)11-17-9-5-3-4-6-15(17)19/h7-8,10,16H,2-6,9,11H2,1H3
InChIKeyMHGVGRQLCBNQTH-UHFFFAOYSA-N
XLogP2.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.93
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-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 62245598
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 112840708
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one?
The IUPAC name of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one (CID 62208003) is 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one?
The canonical SMILES for 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one is CCNc1ccc(CN2CCCCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one?
The InChIKey is MHGVGRQLCBNQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-16-13-8-7-12(10-14(13)18(20)21)11-17-9-5-3-4-6-15(17)19/h7-8,10,16H,2-6,9,11H2,1H3.
What are the key properties of 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one?
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one is sourced from PubChem (CID 62208003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).