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

C12H12N2O7 — CID 119238479

IUPAC(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-6(12(16)17)13-11(15)7-4-9-10(21-3-2-20-9)5-8(7)14(18)19/h4-6H,2-3H2,1H3,(H,13,15)(H,16,17)/t6-/m0/s1
InChIKeyKIJDOKPYXPHLHP-LURJTMIESA-N
MW296.24 g/mol
LogP0.57
Rot. Bonds4

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

(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (PubChem CID 119238479) has the molecular formula C12H12N2O7 and a molecular weight of 296.24 g/mol. Its IUPAC name is (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
PubChem CID119238479
Molecular FormulaC12H12N2O7
Molecular Weight296.24 g/mol
Exact Mass296.06
IUPAC Name(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@H](NC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)O
InChIInChI=1S/C12H12N2O7/c1-6(12(16)17)13-11(15)7-4-9-10(21-3-2-20-9)5-8(7)14(18)19/h4-6H,2-3H2,1H3,(H,13,15)(H,16,17)/t6-/m0/s1
InChIKeyKIJDOKPYXPHLHP-LURJTMIESA-N
XLogP0.57
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 50.57
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]hexanoic acid
CID 120614196
N-[1-(furan-2-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18116893
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55579404
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
CID 120541103
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586
N-[2-(ethylamino)-2-oxoethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9489366
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
CID 119238250
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
2-[methyl-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]propanoic acid
CID 62638848
2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (CID 119238479) is (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid is C[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]propanoic acid?
The InChIKey is KIJDOKPYXPHLHP-LURJTMIESA-N. The full InChI is InChI=1S/C12H12N2O7/c1-6(12(16)17)13-11(15)7-4-9-10(21-3-2-20-9)5-8(7)14(18)19/h4-6H,2-3H2,1H3,(H,13,15)(H,16,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid has a molecular weight of 296.24 g/mol, XLogP of 0.57, 4 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]propanoic acid is sourced from PubChem (CID 119238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).