4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one

C12H16N2O3 — CID 119085797

IUPAC4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
SMILESCN(C)CCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-13(2)9-5-8-12(15)10-6-3-4-7-11(10)14(16)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOYYZDCPKNGXPRR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.12
Rot. Bonds6

About 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one

4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one (PubChem CID 119085797) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
PubChem CID119085797
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one
SMILESCN(C)CCCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-13(2)9-5-8-12(15)10-6-3-4-7-11(10)14(16)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOYYZDCPKNGXPRR-UHFFFAOYSA-N
XLogP2.12
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
4-ethylsulfanyl-1-(2-nitrophenyl)butan-1-one
CID 66840017
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
2-(methylamino)-1-(2-nitrophenyl)ethanone
CID 23083587
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-methylsulfonyl-1-(2-nitrophenyl)ethanone
CID 14358411
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one (CID 119085797) is 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one is CN(C)CCCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one?
The InChIKey is OYYZDCPKNGXPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13(2)9-5-8-12(15)10-6-3-4-7-11(10)14(16)17/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one?
4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(2-nitrophenyl)butan-1-one is sourced from PubChem (CID 119085797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).