(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone

C16H22N2O5 — CID 99635860

IUPAC(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
SMILESCCCO[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)CC1
InChIInChI=1S/C16H22N2O5/c1-2-11-23-12-5-4-9-17(10-8-12)16(20)13-6-3-7-14(15(13)19)18(21)22/h3,6-7,12,19H,2,4-5,8-11H2,1H3/t12-/m1/s1
InChIKeyRNKCXJCFFOFUKN-GFCCVEGCSA-N
MW322.36 g/mol
LogP2.72
Rot. Bonds5

About (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone

(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone (PubChem CID 99635860) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
PubChem CID99635860
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
SMILESCCCO[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)CC1
InChIInChI=1S/C16H22N2O5/c1-2-11-23-12-5-4-9-17(10-8-12)16(20)13-6-3-7-14(15(13)19)18(21)22/h3,6-7,12,19H,2,4-5,8-11H2,1H3/t12-/m1/s1
InChIKeyRNKCXJCFFOFUKN-GFCCVEGCSA-N
XLogP2.72
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
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

(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
(2-amino-3-nitrophenyl)-(4-ethylazepan-1-yl)methanone
CID 115679111
(3-aminophenyl)-(4-propoxyazepan-1-yl)methanone;hydrochloride
CID 119780021
[2-(methylamino)-3-nitrophenyl]-(4-methylazepan-1-yl)methanone
CID 115936769
[4-(2-chloroethoxy)piperidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 82701383
(3-ethylpiperidin-1-yl)-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936544
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97235750
1-(2-hydroxy-3-nitrobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 103800275
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone?
The IUPAC name of (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone (CID 99635860) is (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone.
What is the SMILES notation for (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone?
The canonical SMILES for (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone is CCCO[C@@H]1CCCN(C(=O)c2cccc([N+](=O)[O-])c2O)CC1.
What is the InChIKey of (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone?
The InChIKey is RNKCXJCFFOFUKN-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-2-11-23-12-5-4-9-17(10-8-12)16(20)13-6-3-7-14(15(13)19)18(21)22/h3,6-7,12,19H,2,4-5,8-11H2,1H3/t12-/m1/s1.
What are the key properties of (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone?
(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone has a molecular weight of 322.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone is sourced from PubChem (CID 99635860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).