1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one

C13H16N2O3 — CID 70499845

IUPAC1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one
SMILESCc1c(C(=O)C=C[N+](=O)[O-])ccc(N(C)C)c1C
InChIInChI=1S/C13H16N2O3/c1-9-10(2)12(14(3)4)6-5-11(9)13(16)7-8-15(17)18/h5-8H,1-4H3
InChIKeyCVSVRYAISQOQHD-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one

1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one (PubChem CID 70499845) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one
PubChem CID70499845
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one
SMILESCc1c(C(=O)C=C[N+](=O)[O-])ccc(N(C)C)c1C
InChIInChI=1S/C13H16N2O3/c1-9-10(2)12(14(3)4)6-5-11(9)13(16)7-8-15(17)18/h5-8H,1-4H3
InChIKeyCVSVRYAISQOQHD-UHFFFAOYSA-N
XLogP2.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one?
The IUPAC name of 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one (CID 70499845) is 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one.
What is the SMILES notation for 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one?
The canonical SMILES for 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one is Cc1c(C(=O)C=C[N+](=O)[O-])ccc(N(C)C)c1C.
What is the InChIKey of 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one?
The InChIKey is CVSVRYAISQOQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-10(2)12(14(3)4)6-5-11(9)13(16)7-8-15(17)18/h5-8H,1-4H3.
What are the key properties of 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one?
1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one has a molecular weight of 248.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2,3-dimethylphenyl]-3-nitroprop-2-en-1-one is sourced from PubChem (CID 70499845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).