(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H17FN2O4 — CID 107404180

IUPAC(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-14(19)5-2-7-16(8-6-14)13(18)11-9-10(17(20)21)3-4-12(11)15/h3-4,9,19H,2,5-8H2,1H3
InChIKeyOSVNUHSSBYLWQW-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.11
Rot. Bonds2

About (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107404180) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107404180
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-14(19)5-2-7-16(8-6-14)13(18)11-9-10(17(20)21)3-4-12(11)15/h3-4,9,19H,2,5-8H2,1H3
InChIKeyOSVNUHSSBYLWQW-UHFFFAOYSA-N
XLogP2.11
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.11
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

(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836
4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888779
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835769
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(2-fluoro-4-methoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404168
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107036045
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107526516
3-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-nitro-1H-pyridin-2-one
CID 80719219

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107404180) is (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1.
What is the InChIKey of (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is OSVNUHSSBYLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-14(19)5-2-7-16(8-6-14)13(18)11-9-10(17(20)21)3-4-12(11)15/h3-4,9,19H,2,5-8H2,1H3.
What are the key properties of (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 296.30 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107404180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).