(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone

C14H18ClN3O3 — CID 82775240

IUPAC(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)11-3-4-13(18(20)21)12(15)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyPZNCKQOWYHQVHP-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.42
Rot. Bonds4

About (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone

(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone (PubChem CID 82775240) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
PubChem CID82775240
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)11-3-4-13(18(20)21)12(15)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyPZNCKQOWYHQVHP-UHFFFAOYSA-N
XLogP2.42
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.42
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)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
(5-hydroxy-2-nitrophenyl)-(4-propylpiperazin-1-yl)methanone
CID 102740295
(3-chloro-4-nitrophenyl)-(2-propylmorpholin-4-yl)methanone
CID 75509483
(3-chloro-4-nitrophenyl)-(1,4-oxazepan-4-yl)methanone
CID 82780556
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(3-chloro-4-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 82780227
(3-methyl-4-nitrophenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 95753469
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067
(3-methyl-4-nitrophenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 41418666
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone (CID 82775240) is (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)CC1.
What is the InChIKey of (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone?
The InChIKey is PZNCKQOWYHQVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)11-3-4-13(18(20)21)12(15)10-11/h3-4,10H,2,5-9H2,1H3.
What are the key properties of (3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone?
(3-chloro-4-nitrophenyl)-(4-propylpiperazin-1-yl)methanone has a molecular weight of 311.77 g/mol, XLogP of 2.42, 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)-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 82775240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).