1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile

C13H11Cl2N3O3 — CID 107261912

IUPAC1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C13H11Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4H2
InChIKeyBNFYAXUDBCVICY-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.28
Rot. Bonds2

About 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile

1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile (PubChem CID 107261912) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
PubChem CID107261912
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
SMILESN#CC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C13H11Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4H2
InChIKeyBNFYAXUDBCVICY-UHFFFAOYSA-N
XLogP3.28
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.28
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

[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
1-(2,3-dichlorobenzoyl)piperidine-4-carbonitrile
CID 49064699
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile (CID 107261912) is 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile is N#CC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1.
What is the InChIKey of 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile?
The InChIKey is BNFYAXUDBCVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4H2.
What are the key properties of 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile?
1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile has a molecular weight of 328.16 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile is sourced from PubChem (CID 107261912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).