3-(2,6-dichloro-4-nitroanilino)butanamide

C10H11Cl2N3O3 — CID 104917716

IUPAC3-(2,6-dichloro-4-nitroanilino)butanamide
SMILESCC(CC(N)=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11Cl2N3O3/c1-5(2-9(13)16)14-10-7(11)3-6(15(17)18)4-8(10)12/h3-5,14H,2H2,1H3,(H2,13,16)
InChIKeyPTIPIRVXNWLWPG-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.58
Rot. Bonds5

About 3-(2,6-dichloro-4-nitroanilino)butanamide

3-(2,6-dichloro-4-nitroanilino)butanamide (PubChem CID 104917716) has the molecular formula C10H11Cl2N3O3 and a molecular weight of 292.12 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-nitroanilino)butanamide.

Molecular Properties

Compound Name3-(2,6-dichloro-4-nitroanilino)butanamide
PubChem CID104917716
Molecular FormulaC10H11Cl2N3O3
Molecular Weight292.12 g/mol
Exact Mass291.02
IUPAC Name3-(2,6-dichloro-4-nitroanilino)butanamide
SMILESCC(CC(N)=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11Cl2N3O3/c1-5(2-9(13)16)14-10-7(11)3-6(15(17)18)4-8(10)12/h3-5,14H,2H2,1H3,(H2,13,16)
InChIKeyPTIPIRVXNWLWPG-UHFFFAOYSA-N
XLogP2.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}

Analyze 3-(2,6-dichloro-4-nitroanilino)butanamide 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

3-(2-chloro-4-nitroanilino)butanamide
CID 115647560
N-(4-amino-4-oxobutan-2-yl)-2,3-dichloro-5-nitrobenzamide
CID 107189491
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
3-[(5-nitro-2-pyridinyl)amino]butanamide
CID 115647561
2-(2,6-dichloro-4-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 106891666
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
2,6-dichloro-N-(1-cyclopentylethyl)-4-nitroaniline
CID 106891570
3-[(3-nitro-2-pyridinyl)amino]butanamide
CID 115647564
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 106891428

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-nitroanilino)butanamide?
The IUPAC name of 3-(2,6-dichloro-4-nitroanilino)butanamide (CID 104917716) is 3-(2,6-dichloro-4-nitroanilino)butanamide.
What is the SMILES notation for 3-(2,6-dichloro-4-nitroanilino)butanamide?
The canonical SMILES for 3-(2,6-dichloro-4-nitroanilino)butanamide is CC(CC(N)=O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-4-nitroanilino)butanamide?
The InChIKey is PTIPIRVXNWLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O3/c1-5(2-9(13)16)14-10-7(11)3-6(15(17)18)4-8(10)12/h3-5,14H,2H2,1H3,(H2,13,16).
What are the key properties of 3-(2,6-dichloro-4-nitroanilino)butanamide?
3-(2,6-dichloro-4-nitroanilino)butanamide has a molecular weight of 292.12 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-nitroanilino)butanamide is sourced from PubChem (CID 104917716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).