(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone

C15H19ClN2O5 — CID 154799467

IUPAC(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone
SMILESCOCC1(O)CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19ClN2O5/c1-23-10-15(20)6-3-8-17(9-7-15)14(19)13-11(16)4-2-5-12(13)18(21)22/h2,4-5,20H,3,6-10H2,1H3
InChIKeyFCBNXDLIJTYCAN-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.25
Rot. Bonds4

About (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone

(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone (PubChem CID 154799467) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone
PubChem CID154799467
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Name(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone
SMILESCOCC1(O)CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19ClN2O5/c1-23-10-15(20)6-3-8-17(9-7-15)14(19)13-11(16)4-2-5-12(13)18(21)22/h2,4-5,20H,3,6-10H2,1H3
InChIKeyFCBNXDLIJTYCAN-UHFFFAOYSA-N
XLogP2.25
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.25
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-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(2-chloro-6-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 63658972
2-chloro-6-nitrobenzoic acid
CID 170923318
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681254
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone (CID 154799467) is (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone is COCC1(O)CCCN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone?
The InChIKey is FCBNXDLIJTYCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-23-10-15(20)6-3-8-17(9-7-15)14(19)13-11(16)4-2-5-12(13)18(21)22/h2,4-5,20H,3,6-10H2,1H3.
What are the key properties of (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone?
(2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone has a molecular weight of 342.78 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-nitrophenyl)-[4-hydroxy-4-(methoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 154799467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).