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

C18H18ClN3O3 — CID 1070122

IUPAC(4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-17-7-6-15(22(24)25)12-16(17)18(23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyZXNXJEVJKMJMBN-UHFFFAOYSA-N
MW359.81 g/mol
LogP3.21
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone (PubChem CID 1070122) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone
PubChem CID1070122
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name(4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H18ClN3O3/c19-17-7-6-15(22(24)25)12-16(17)18(23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyZXNXJEVJKMJMBN-UHFFFAOYSA-N
XLogP3.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
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 (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone (CID 1070122) is (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone?
The InChIKey is ZXNXJEVJKMJMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-17-7-6-15(22(24)25)12-16(17)18(23)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone?
(4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone has a molecular weight of 359.81 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-chloro-5-nitrophenyl)methanone is sourced from PubChem (CID 1070122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).