4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline

C12H16Cl2N2O2 — CID 104828628

IUPAC4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
SMILESCC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H16Cl2N2O2/c1-7(12(2,3)4)15-10-5-8(13)9(14)6-11(10)16(17)18/h5-7,15H,1-4H3
InChIKeyFHARPDWYUUKOMF-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.75
Rot. Bonds3

About 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline

4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline (PubChem CID 104828628) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
PubChem CID104828628
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
SMILESCC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H16Cl2N2O2/c1-7(12(2,3)4)15-10-5-8(13)9(14)6-11(10)16(17)18/h5-7,15H,1-4H3
InChIKeyFHARPDWYUUKOMF-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
2-chloro-5-nitro-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridin-4-amine
CID 90176718
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
N-(3,3-dimethylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115685855
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline (CID 104828628) is 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline is CC(Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline?
The InChIKey is FHARPDWYUUKOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-7(12(2,3)4)15-10-5-8(13)9(14)6-11(10)16(17)18/h5-7,15H,1-4H3.
What are the key properties of 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline?
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline has a molecular weight of 291.18 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 104828628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).