(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone

C14H17ClN2O4 — CID 75509483

IUPAC(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
SMILESCCCC1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C14H17ClN2O4/c1-2-3-11-9-16(6-7-21-11)14(18)10-4-5-13(17(19)20)12(15)8-10/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyQOYZUOWKYLBGKN-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.89
Rot. Bonds4

About (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone

(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone (PubChem CID 75509483) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
PubChem CID75509483
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
SMILESCCCC1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1
InChIInChI=1S/C14H17ClN2O4/c1-2-3-11-9-16(6-7-21-11)14(18)10-4-5-13(17(19)20)12(15)8-10/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyQOYZUOWKYLBGKN-UHFFFAOYSA-N
XLogP2.89
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.89
H-Bond Donors ≤ 50
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

(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
[2-(hydroxymethyl)morpholin-4-yl]-(3-methyl-4-nitrophenyl)methanone
CID 81208302
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 82775240
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 82781380
(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121134505
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(2,6-difluoro-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 103740582
(4-bromo-3-methylphenyl)-(2-ethylmorpholin-4-yl)methanone
CID 112705730

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone (CID 75509483) is (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone is CCCC1CN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CCO1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone?
The InChIKey is QOYZUOWKYLBGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-3-11-9-16(6-7-21-11)14(18)10-4-5-13(17(19)20)12(15)8-10/h4-5,8,11H,2-3,6-7,9H2,1H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone?
(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone has a molecular weight of 312.75 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone is sourced from PubChem (CID 75509483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).