(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one

C16H22N2O5 — CID 26564246

IUPAC(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O5/c1-12(16(19)17-9-5-3-4-6-10-17)23-15-11-13(18(20)21)7-8-14(15)22-2/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyNQNHVFDPBYVNHW-GFCCVEGCSA-N
MW322.36 g/mol
LogP2.77
Rot. Bonds5

About (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one

(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one (PubChem CID 26564246) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
PubChem CID26564246
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one
SMILESCOc1ccc([N+](=O)[O-])cc1O[C@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C16H22N2O5/c1-12(16(19)17-9-5-3-4-6-10-17)23-15-11-13(18(20)21)7-8-14(15)22-2/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m1/s1
InChIKeyNQNHVFDPBYVNHW-GFCCVEGCSA-N
XLogP2.77
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-1-(azepan-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9173596
2-(2-methyl-5-nitrophenoxy)-1-piperazin-1-ylpropan-1-one
CID 61032443
(2-methoxy-4-nitrophenyl)-piperidin-1-ylmethanone
CID 68540547
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
2-(3-amino-4-methoxyphenoxy)-1-piperidin-1-ylpropan-1-one
CID 103201252
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The IUPAC name of (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one (CID 26564246) is (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The canonical SMILES for (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one is COc1ccc([N+](=O)[O-])cc1O[C@H](C)C(=O)N1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
The InChIKey is NQNHVFDPBYVNHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-12(16(19)17-9-5-3-4-6-10-17)23-15-11-13(18(20)21)7-8-14(15)22-2/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one?
(2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one has a molecular weight of 322.36 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-2-(2-methoxy-5-nitrophenoxy)propan-1-one is sourced from PubChem (CID 26564246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).