(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C18H18ClN3O4 — CID 9089060

IUPAC(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H18ClN3O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)16-11-13(19)5-6-17(16)22(24)25/h2-6,11-12H,7-10H2,1H3
InChIKeyFZLUMQKIKKZHRJ-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.22
Rot. Bonds4

About (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 9089060) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID9089060
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H18ClN3O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)16-11-13(19)5-6-17(16)22(24)25/h2-6,11-12H,7-10H2,1H3
InChIKeyFZLUMQKIKKZHRJ-UHFFFAOYSA-N
XLogP3.22
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.22
H-Bond Donors ≤ 50
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

[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
(4-amino-3-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574291
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
(2-chloro-3-pyridinyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 9372250
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658
(2-hydroxy-5-methoxyphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 112789681
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
4-chloro-N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 39556509
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 9089060) is (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is FZLUMQKIKKZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-26-15-4-2-3-14(12-15)20-7-9-21(10-8-20)18(23)16-11-13(19)5-6-17(16)22(24)25/h2-6,11-12H,7-10H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
(5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 375.81 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9089060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).