(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

C17H16ClN3O3 — CID 710808

IUPAC(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-16-7-6-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyMNHIASWCDSANIX-UHFFFAOYSA-N
MW345.79 g/mol
LogP3.21
Rot. Bonds3

About (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone

(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (PubChem CID 710808) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
PubChem CID710808
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3O3/c18-16-7-6-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2
InChIKeyMNHIASWCDSANIX-UHFFFAOYSA-N
XLogP3.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone (CID 710808) is (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is MNHIASWCDSANIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c18-16-7-6-14(21(23)24)12-15(16)17(22)20-10-8-19(9-11-20)13-4-2-1-3-5-13/h1-7,12H,8-11H2.
What are the key properties of (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone?
(2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 345.79 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 710808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).