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

C13H16N2O6 — CID 80537941

IUPAC2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
SMILESCC(CCNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-8(13(16)17)2-3-14-9-6-11-12(21-5-4-20-11)7-10(9)15(18)19/h6-8,14H,2-5H2,1H3,(H,16,17)
InChIKeyRNSSCGNWWNRFKM-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.89
Rot. Bonds6

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

2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid (PubChem CID 80537941) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
PubChem CID80537941
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid
SMILESCC(CCNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-8(13(16)17)2-3-14-9-6-11-12(21-5-4-20-11)7-10(9)15(18)19/h6-8,14H,2-5H2,1H3,(H,16,17)
InChIKeyRNSSCGNWWNRFKM-UHFFFAOYSA-N
XLogP1.89
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
CID 80539410
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
2-ethyl-1-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,2-diamine
CID 115306266
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151
5-(4-fluoro-2-nitroanilino)-2-methylpentanoic acid
CID 113440736

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid (CID 80537941) is 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid is CC(CCNc1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O.
What is the InChIKey of 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid?
The InChIKey is RNSSCGNWWNRFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(13(16)17)2-3-14-9-6-11-12(21-5-4-20-11)7-10(9)15(18)19/h6-8,14H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid?
2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]butanoic acid is sourced from PubChem (CID 80537941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).