2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide

C12H16ClN3O3 — CID 104836081

IUPAC2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(2)6-15-11(17)7-14-10-5-3-4-9(13)12(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyKDSCMBIXQLDVHF-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.43
Rot. Bonds6

About 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide

2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide (PubChem CID 104836081) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
PubChem CID104836081
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O3/c1-8(2)6-15-11(17)7-14-10-5-3-4-9(13)12(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17)
InChIKeyKDSCMBIXQLDVHF-UHFFFAOYSA-N
XLogP2.43
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.43
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 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide 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

1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199
N-ethyl-2-(3-fluoro-2-nitroanilino)acetamide
CID 60788724
2-(3-hydrazinyl-2-nitroanilino)-N-propan-2-ylacetamide
CID 80907483
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
N-(2-methylpropyl)-2-(2-propan-2-ylanilino)acetamide
CID 28573972
2-(2-ethylanilino)-N-(2-methylpropyl)acetamide
CID 28583341
2-(3-amino-2-methylanilino)-N-(2-methylpropyl)acetamide
CID 113404982

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide (CID 104836081) is 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide?
The InChIKey is KDSCMBIXQLDVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-8(2)6-15-11(17)7-14-10-5-3-4-9(13)12(10)16(18)19/h3-5,8,14H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide?
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide has a molecular weight of 285.73 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 104836081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).