ethane;1-methyl-4-nitro-2-propan-2-ylbenzene

C12H19NO2 — CID 143798410

IUPACethane;1-methyl-4-nitro-2-propan-2-ylbenzene
SMILESCC.Cc1ccc([N+](=O)[O-])cc1C(C)C
InChIInChI=1S/C10H13NO2.C2H6/c1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyDPGCPDOSNVKMNC-UHFFFAOYSA-N
MW209.29 g/mol
LogP4.05
Rot. Bonds2

About ethane;1-methyl-4-nitro-2-propan-2-ylbenzene

ethane;1-methyl-4-nitro-2-propan-2-ylbenzene (PubChem CID 143798410) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethane;1-methyl-4-nitro-2-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-4-nitro-2-propan-2-ylbenzene
PubChem CID143798410
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethane;1-methyl-4-nitro-2-propan-2-ylbenzene
SMILESCC.Cc1ccc([N+](=O)[O-])cc1C(C)C
InChIInChI=1S/C10H13NO2.C2H6/c1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyDPGCPDOSNVKMNC-UHFFFAOYSA-N
XLogP4.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
(2-methyl-5-nitrophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43825315
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
1,3-dimethyl-5-nitro-2-propan-2-ylbenzene
CID 58451641
(2,6-difluorophenyl)-(2-methyl-5-nitrophenyl)methanamine
CID 43825297
(4-ethylphenyl)-(2-methyl-5-nitrophenyl)methanamine
CID 43825316
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol
CID 110009344
1-(2-methyl-5-nitrophenyl)-2-(2-methylphenyl)ethanamine
CID 43825307
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-nitro-2-propan-2-ylbenzene?
The IUPAC name of ethane;1-methyl-4-nitro-2-propan-2-ylbenzene (CID 143798410) is ethane;1-methyl-4-nitro-2-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-methyl-4-nitro-2-propan-2-ylbenzene?
The canonical SMILES for ethane;1-methyl-4-nitro-2-propan-2-ylbenzene is CC.Cc1ccc([N+](=O)[O-])cc1C(C)C.
What is the InChIKey of ethane;1-methyl-4-nitro-2-propan-2-ylbenzene?
The InChIKey is DPGCPDOSNVKMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C2H6/c1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;1-methyl-4-nitro-2-propan-2-ylbenzene?
ethane;1-methyl-4-nitro-2-propan-2-ylbenzene has a molecular weight of 209.29 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-nitro-2-propan-2-ylbenzene is sourced from PubChem (CID 143798410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).