2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid

C12H14N2O6 — CID 62638848

IUPAC2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H14N2O6/c1-7(12(15)16)13(2)8-5-10-11(20-4-3-19-10)6-9(8)14(17)18/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFUIXTULDFSNDEL-UHFFFAOYSA-N
MW282.25 g/mol
LogP1.28
Rot. Bonds4

About 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid

2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid (PubChem CID 62638848) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
PubChem CID62638848
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)c1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C12H14N2O6/c1-7(12(15)16)13(2)8-5-10-11(20-4-3-19-10)6-9(8)14(17)18/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFUIXTULDFSNDEL-UHFFFAOYSA-N
XLogP1.28
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

2-(N,4-dimethyl-2-nitroanilino)propanoic acid
CID 62637384
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
2-(N-methyl-2-nitro-4-sulfamoylanilino)propanoic acid
CID 62637022
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
CID 80537941
3-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]butanoic acid
CID 66114584
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-propylpropan-2-amine
CID 63200115
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
CID 18159931
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid?
The IUPAC name of 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid (CID 62638848) is 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid?
The canonical SMILES for 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid is CC(C(=O)O)N(C)c1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid?
The InChIKey is FUIXTULDFSNDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7(12(15)16)13(2)8-5-10-11(20-4-3-19-10)6-9(8)14(17)18/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid?
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid has a molecular weight of 282.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid is sourced from PubChem (CID 62638848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).