3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol

C12H17ClN2O3 — CID 106185290

IUPAC3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3
InChIKeyVNGCOQSNIPYJDS-UHFFFAOYSA-N
MW272.73 g/mol
LogP3.21
Rot. Bonds4

About 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol

3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol (PubChem CID 106185290) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
PubChem CID106185290
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3
InChIKeyVNGCOQSNIPYJDS-UHFFFAOYSA-N
XLogP3.21
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 53.21
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'}

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Related Compounds

3-(5-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185345
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
CID 2829608
1-tert-butyl-3-(4-chloro-2-nitrophenyl)urea
CID 113218543
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
3-(4-chloro-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507711
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
2-(4-chloro-2-nitroanilino)ethyl-ethylazanium
CID 3267348
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol (CID 106185290) is 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol?
The InChIKey is VNGCOQSNIPYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-11(2,12(3,4)16)14-9-6-5-8(13)7-10(9)15(17)18/h5-7,14,16H,1-4H3.
What are the key properties of 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol?
3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol has a molecular weight of 272.73 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 106185290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).