2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane

C14H22N2O2 — CID 143559037

IUPAC2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane
SMILESC=C(c1cc([N+](=O)[O-])ccc1N)C(C)(C)C.CC
InChIInChI=1S/C12H16N2O2.C2H6/c1-8(12(2,3)4)10-7-9(14(15)16)5-6-11(10)13;1-2/h5-7H,1,13H2,2-4H3;1-2H3
InChIKeyKKPJBIYOIYFOTN-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.26
Rot. Bonds2

About 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane

2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane (PubChem CID 143559037) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane
PubChem CID143559037
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane
SMILESC=C(c1cc([N+](=O)[O-])ccc1N)C(C)(C)C.CC
InChIInChI=1S/C12H16N2O2.C2H6/c1-8(12(2,3)4)10-7-9(14(15)16)5-6-11(10)13;1-2/h5-7H,1,13H2,2-4H3;1-2H3
InChIKeyKKPJBIYOIYFOTN-UHFFFAOYSA-N
XLogP4.26
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2-amino-5-nitrophenyl)-(2-nitrophenyl)methanone
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pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
2-amino-5-(2-amino-5-nitrophenyl)-5-oxopentanoic acid
CID 66694556
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CID 62155970

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane?
The IUPAC name of 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane (CID 143559037) is 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane.
What is the SMILES notation for 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane?
The canonical SMILES for 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane is C=C(c1cc([N+](=O)[O-])ccc1N)C(C)(C)C.CC.
What is the InChIKey of 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane?
The InChIKey is KKPJBIYOIYFOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C2H6/c1-8(12(2,3)4)10-7-9(14(15)16)5-6-11(10)13;1-2/h5-7H,1,13H2,2-4H3;1-2H3.
What are the key properties of 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane?
2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane has a molecular weight of 250.34 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-en-2-yl)-4-nitroaniline;ethane is sourced from PubChem (CID 143559037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).