methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate

C13H16N2O4 — CID 133439107

IUPACmethyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
SMILESC=C(C)CN(C)c1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O4/c1-9(2)8-14(3)10-5-6-12(15(17)18)11(7-10)13(16)19-4/h5-7H,1,8H2,2-4H3
InChIKeyDAYRBORSYVWWJP-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.39
Rot. Bonds5

About methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate

methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate (PubChem CID 133439107) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
PubChem CID133439107
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate
SMILESC=C(C)CN(C)c1ccc([N+](=O)[O-])c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O4/c1-9(2)8-14(3)10-5-6-12(15(17)18)11(7-10)13(16)19-4/h5-7H,1,8H2,2-4H3
InChIKeyDAYRBORSYVWWJP-UHFFFAOYSA-N
XLogP2.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
1-[5-[2-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 112754463
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
dimethyl 4,5-dinitronaphthalene-1,8-dicarboxylate
CID 15893383
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
CID 78842406
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
methyl 2-nitro-5-[(E)-2-phenylethenyl]benzoate
CID 5383028
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
CID 177325757
1-[4-[3-methoxypropyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104529655

Frequently Asked Questions

What is the IUPAC name of methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate (CID 133439107) is methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate is C=C(C)CN(C)c1ccc([N+](=O)[O-])c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate?
The InChIKey is DAYRBORSYVWWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-9(2)8-14(3)10-5-6-12(15(17)18)11(7-10)13(16)19-4/h5-7H,1,8H2,2-4H3.
What are the key properties of methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate?
methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate has a molecular weight of 264.28 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzoate is sourced from PubChem (CID 133439107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).