4-nitro-2,5-di(propan-2-yl)aniline

C12H18N2O2 — CID 21491970

IUPAC4-nitro-2,5-di(propan-2-yl)aniline
SMILESCC(C)c1cc([N+](=O)[O-])c(C(C)C)cc1N
InChIInChI=1S/C12H18N2O2/c1-7(2)9-6-12(14(15)16)10(8(3)4)5-11(9)13/h5-8H,13H2,1-4H3
InChIKeyAWKUWKAHTVUURR-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.42
Rot. Bonds3

About 4-nitro-2,5-di(propan-2-yl)aniline

4-nitro-2,5-di(propan-2-yl)aniline (PubChem CID 21491970) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-nitro-2,5-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-nitro-2,5-di(propan-2-yl)aniline
PubChem CID21491970
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-nitro-2,5-di(propan-2-yl)aniline
SMILESCC(C)c1cc([N+](=O)[O-])c(C(C)C)cc1N
InChIInChI=1S/C12H18N2O2/c1-7(2)9-6-12(14(15)16)10(8(3)4)5-11(9)13/h5-8H,13H2,1-4H3
InChIKeyAWKUWKAHTVUURR-UHFFFAOYSA-N
XLogP3.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.42
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

1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
(4-amino-5-nitro-2-propan-2-ylphenyl) thiocyanate
CID 22572913
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
(2-fluoro-5-nitro-4-propan-2-ylphenyl)boronic acid
CID 155689872
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
(2-fluoro-4-nitro-5-propan-2-ylphenyl)-methylidene-λ3-iodane
CID 163764010
4,5-di(propan-2-yl)benzene-1,2-diamine
CID 122607621
3-nitro-4-propan-2-ylbenzenesulfonate
CID 58734670
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2,5-di(propan-2-yl)aniline?
The IUPAC name of 4-nitro-2,5-di(propan-2-yl)aniline (CID 21491970) is 4-nitro-2,5-di(propan-2-yl)aniline.
What is the SMILES notation for 4-nitro-2,5-di(propan-2-yl)aniline?
The canonical SMILES for 4-nitro-2,5-di(propan-2-yl)aniline is CC(C)c1cc([N+](=O)[O-])c(C(C)C)cc1N.
What is the InChIKey of 4-nitro-2,5-di(propan-2-yl)aniline?
The InChIKey is AWKUWKAHTVUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7(2)9-6-12(14(15)16)10(8(3)4)5-11(9)13/h5-8H,13H2,1-4H3.
What are the key properties of 4-nitro-2,5-di(propan-2-yl)aniline?
4-nitro-2,5-di(propan-2-yl)aniline has a molecular weight of 222.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2,5-di(propan-2-yl)aniline is sourced from PubChem (CID 21491970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).