ethane;3-methyl-2-nitrobenzaldehyde;propane

C13H21NO3 — CID 165131834

IUPACethane;3-methyl-2-nitrobenzaldehyde;propane
SMILESCC.CCC.Cc1cccc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3.C3H8.C2H6/c1-6-3-2-4-7(5-10)8(6)9(11)12;1-3-2;1-2/h2-5H,1H3;3H2,1-2H3;1-2H3
InChIKeyTUUMCHQJYHHANW-UHFFFAOYSA-N
MW239.31 g/mol
LogP4.16
Rot. Bonds2

About ethane;3-methyl-2-nitrobenzaldehyde;propane

ethane;3-methyl-2-nitrobenzaldehyde;propane (PubChem CID 165131834) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethane;3-methyl-2-nitrobenzaldehyde;propane.

Molecular Properties

Compound Nameethane;3-methyl-2-nitrobenzaldehyde;propane
PubChem CID165131834
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethane;3-methyl-2-nitrobenzaldehyde;propane
SMILESCC.CCC.Cc1cccc(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3.C3H8.C2H6/c1-6-3-2-4-7(5-10)8(6)9(11)12;1-3-2;1-2/h2-5H,1H3;3H2,1-2H3;1-2H3
InChIKeyTUUMCHQJYHHANW-UHFFFAOYSA-N
XLogP4.16
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
2-nitro-3-sulfanylbenzaldehyde
CID 89138757
2-fluoro-4-methyl-3-nitrobenzaldehyde
CID 130767898
5-fluoro-2-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 61038190
ethane;2-nitrobenzaldehyde
CID 91029364
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
4-fluoro-3-methyl-2-nitrobenzaldehyde
CID 118821863
ethanol;2-nitrobenzaldehyde
CID 175129011
ethanol;2-methylbenzaldehyde
CID 161286186

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-nitrobenzaldehyde;propane?
The IUPAC name of ethane;3-methyl-2-nitrobenzaldehyde;propane (CID 165131834) is ethane;3-methyl-2-nitrobenzaldehyde;propane.
What is the SMILES notation for ethane;3-methyl-2-nitrobenzaldehyde;propane?
The canonical SMILES for ethane;3-methyl-2-nitrobenzaldehyde;propane is CC.CCC.Cc1cccc(C=O)c1[N+](=O)[O-].
What is the InChIKey of ethane;3-methyl-2-nitrobenzaldehyde;propane?
The InChIKey is TUUMCHQJYHHANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C3H8.C2H6/c1-6-3-2-4-7(5-10)8(6)9(11)12;1-3-2;1-2/h2-5H,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-2-nitrobenzaldehyde;propane?
ethane;3-methyl-2-nitrobenzaldehyde;propane has a molecular weight of 239.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-nitrobenzaldehyde;propane is sourced from PubChem (CID 165131834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).