4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride

C14H18ClN3O3 — CID 142790924

IUPAC4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
SMILESCN(C)C1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16(2)10-5-7-17(8-6-10)11-3-4-12(14(15)19)13(9-11)18(20)21/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRCRPZBGLKFFJRH-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.50
Rot. Bonds4

About 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride

4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride (PubChem CID 142790924) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
PubChem CID142790924
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride
SMILESCN(C)C1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16(2)10-5-7-17(8-6-10)11-3-4-12(14(15)19)13(9-11)18(20)21/h3-4,9-10H,5-8H2,1-2H3
InChIKeyRCRPZBGLKFFJRH-UHFFFAOYSA-N
XLogP2.50
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
2-nitro-4-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 103496581
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
2-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 66736354
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(3R)-1-(3-iodo-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 166150000
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
2-amino-5-[4-(dimethylamino)piperidin-1-yl]benzamide
CID 61305728

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride?
The IUPAC name of 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride (CID 142790924) is 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride.
What is the SMILES notation for 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride?
The canonical SMILES for 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride is CN(C)C1CCN(c2ccc(C(=O)Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride?
The InChIKey is RCRPZBGLKFFJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16(2)10-5-7-17(8-6-10)11-3-4-12(14(15)19)13(9-11)18(20)21/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride?
4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride has a molecular weight of 311.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)piperidin-1-yl]-2-nitrobenzoyl chloride is sourced from PubChem (CID 142790924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).