(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid

C15H18N2O7 — CID 120614196

IUPAC(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C15H18N2O7/c1-2-3-4-10(15(19)20)16-14(18)9-7-12-13(24-6-5-23-12)8-11(9)17(21)22/h7-8,10H,2-6H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyQQOQYWKTAWJROI-JTQLQIEISA-N
MW338.32 g/mol
LogP1.74
Rot. Bonds7

About (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid

(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid (PubChem CID 120614196) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
PubChem CID120614196
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C15H18N2O7/c1-2-3-4-10(15(19)20)16-14(18)9-7-12-13(24-6-5-23-12)8-11(9)17(21)22/h7-8,10H,2-6H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1
InChIKeyQQOQYWKTAWJROI-JTQLQIEISA-N
XLogP1.74
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18116893
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523337
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
(2S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoylamino]hexanoic acid
CID 120615350
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
CID 60811563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid (CID 120614196) is (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O.
What is the InChIKey of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid?
The InChIKey is QQOQYWKTAWJROI-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O7/c1-2-3-4-10(15(19)20)16-14(18)9-7-12-13(24-6-5-23-12)8-11(9)17(21)22/h7-8,10H,2-6H2,1H3,(H,16,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid?
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid has a molecular weight of 338.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).