1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol

C12H16Cl2N2O3 — CID 106290754

IUPAC1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-4-12(2,17)7-15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyLZIDLMMTAOAGRR-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.86
Rot. Bonds6

About 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol

1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol (PubChem CID 106290754) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
PubChem CID106290754
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-4-12(2,17)7-15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyLZIDLMMTAOAGRR-UHFFFAOYSA-N
XLogP3.86
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.86
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-chloro-2-(2-methylpentan-2-ylamino)-5-nitrobenzoic acid
CID 107191220
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
2-chloro-N-(2-hydroxy-2-methylpentyl)-5-nitrobenzenesulfonamide
CID 106290345
2-methyl-1-[(5-nitropyrimidin-2-yl)amino]pentan-2-ol
CID 113434416
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
CID 106891538
2-methyl-1-[(6-nitro-1H-benzimidazol-2-yl)amino]pentan-2-ol
CID 107094506
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
3-chloro-N-(2-methylpentan-2-yl)-5-nitropyridin-2-amine
CID 113238793

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol?
The IUPAC name of 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol (CID 106290754) is 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol.
What is the SMILES notation for 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol?
The canonical SMILES for 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol is CCCC(C)(O)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol?
The InChIKey is LZIDLMMTAOAGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-3-4-12(2,17)7-15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol?
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol has a molecular weight of 307.18 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol is sourced from PubChem (CID 106290754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).