1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone

C13H16N2O3 — CID 115967648

IUPAC1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
SMILESC=C(C)CN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7H,1,8H2,2-4H3
InChIKeyCSFNQZUDSPDKHM-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone

1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone (PubChem CID 115967648) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
PubChem CID115967648
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
SMILESC=C(C)CN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7H,1,8H2,2-4H3
InChIKeyCSFNQZUDSPDKHM-UHFFFAOYSA-N
XLogP2.81
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
1-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 9338295
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786
6-[methyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 113498631
N-methyl-N-(2-methylprop-2-enyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133439088
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
CID 133315116
2-(4-acetyl-N-methyl-2-nitroanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 9181628
2-(N-methyl-2,4-dinitroanilino)acetate
CID 7099160

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone (CID 115967648) is 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone is C=C(C)CN(C)c1ccc(C(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone?
The InChIKey is CSFNQZUDSPDKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(2)8-14(4)12-6-5-11(10(3)16)7-13(12)15(17)18/h5-7H,1,8H2,2-4H3.
What are the key properties of 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone?
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone has a molecular weight of 248.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 115967648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).