2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

C18H14Cl2N4O3 — CID 56772537

IUPAC2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H14Cl2N4O3/c19-15-3-1-12(10-16(15)20)18(25)23-7-5-22(6-8-23)17-4-2-14(24(26)27)9-13(17)11-21/h1-4,9-10H,5-8H2
InChIKeyHBOLBLBDZJWYAL-UHFFFAOYSA-N
MW405.24 g/mol
LogP3.74
Rot. Bonds3

About 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 56772537) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID56772537
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC Name2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H14Cl2N4O3/c19-15-3-1-12(10-16(15)20)18(25)23-7-5-22(6-8-23)17-4-2-14(24(26)27)9-13(17)11-21/h1-4,9-10H,5-8H2
InChIKeyHBOLBLBDZJWYAL-UHFFFAOYSA-N
XLogP3.74
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 56772537) is 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is HBOLBLBDZJWYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c19-15-3-1-12(10-16(15)20)18(25)23-7-5-22(6-8-23)17-4-2-14(24(26)27)9-13(17)11-21/h1-4,9-10H,5-8H2.
What are the key properties of 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 405.24 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 56772537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).