1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one

C15H21N3O3 — CID 107351752

IUPAC1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
SMILESCNc1c(CN2CCCCCCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-16-15-12(7-6-8-13(15)18(20)21)11-17-10-5-3-2-4-9-14(17)19/h6-8,16H,2-5,9-11H2,1H3
InChIKeyUGCDBTNCXLVXDN-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.93
Rot. Bonds4

About 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one

1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one (PubChem CID 107351752) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
PubChem CID107351752
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one
SMILESCNc1c(CN2CCCCCCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-16-15-12(7-6-8-13(15)18(20)21)11-17-10-5-3-2-4-9-14(17)19/h6-8,16H,2-5,9-11H2,1H3
InChIKeyUGCDBTNCXLVXDN-UHFFFAOYSA-N
XLogP2.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-[(2-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 107353187
2-(2,3-dihydroindol-1-ylmethyl)-N-methyl-6-nitroaniline
CID 107350646
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
4-ethyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyrrolidin-2-one
CID 107351990
2-(1,3-dihydroisoindol-2-ylmethyl)-N-methyl-6-nitroaniline
CID 107351228
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
1-[(2,3-dihydroxyphenyl)methyl]azepan-2-one
CID 134821259
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-(2-nitrophenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38885126
1-[(2-hydroxy-3-methylphenyl)methyl]azepan-2-one
CID 71504914
4-methyl-1-[[2-(methylamino)-3-nitrophenyl]methyl]pyridin-2-one
CID 107351884

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one?
The IUPAC name of 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one (CID 107351752) is 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one?
The canonical SMILES for 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one is CNc1c(CN2CCCCCCC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one?
The InChIKey is UGCDBTNCXLVXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-16-15-12(7-6-8-13(15)18(20)21)11-17-10-5-3-2-4-9-14(17)19/h6-8,16H,2-5,9-11H2,1H3.
What are the key properties of 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one?
1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-3-nitrophenyl]methyl]azocan-2-one is sourced from PubChem (CID 107351752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).