(2R)-2-(2,4-dinitroanilino)butanedioic acid

C10H9N3O8 — CID 15593838

IUPAC(2R)-2-(2,4-dinitroanilino)butanedioic acid
SMILESO=C(O)C[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyVPBRVQFBZHIBPS-SSDOTTSWSA-N
MW299.20 g/mol
LogP0.84
Rot. Bonds7

About (2R)-2-(2,4-dinitroanilino)butanedioic acid

(2R)-2-(2,4-dinitroanilino)butanedioic acid (PubChem CID 15593838) has the molecular formula C10H9N3O8 and a molecular weight of 299.20 g/mol. Its IUPAC name is (2R)-2-(2,4-dinitroanilino)butanedioic acid.

Molecular Properties

Compound Name(2R)-2-(2,4-dinitroanilino)butanedioic acid
PubChem CID15593838
Molecular FormulaC10H9N3O8
Molecular Weight299.20 g/mol
Exact Mass299.04
IUPAC Name(2R)-2-(2,4-dinitroanilino)butanedioic acid
SMILESO=C(O)C[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyVPBRVQFBZHIBPS-SSDOTTSWSA-N
XLogP0.84
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
(2S)-2-[(3,5-dinitro-2-pyridinyl)amino]butanedioic acid
CID 22213334
(2R)-2-(2,4-dinitroanilino)-3-phenylpropanoate
CID 7266696
7-amino-2-(2,4-dinitroanilino)-7-iminoheptanoic acid
CID 139247079
2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 165150338
2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
(2S)-2-[[2-(2,4-dinitroanilino)acetyl]amino]-3-phenylpropanoic acid
CID 170439782
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
2-[[(2S)-2-(2,4-dinitroanilino)-4-methylsulfanylbutanoyl]amino]acetic acid
CID 170439793
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-dinitroanilino)butanedioic acid?
The IUPAC name of (2R)-2-(2,4-dinitroanilino)butanedioic acid (CID 15593838) is (2R)-2-(2,4-dinitroanilino)butanedioic acid.
What is the SMILES notation for (2R)-2-(2,4-dinitroanilino)butanedioic acid?
The canonical SMILES for (2R)-2-(2,4-dinitroanilino)butanedioic acid is O=C(O)C[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-(2,4-dinitroanilino)butanedioic acid?
The InChIKey is VPBRVQFBZHIBPS-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9N3O8/c14-9(15)4-7(10(16)17)11-6-2-1-5(12(18)19)3-8(6)13(20)21/h1-3,7,11H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-(2,4-dinitroanilino)butanedioic acid?
(2R)-2-(2,4-dinitroanilino)butanedioic acid has a molecular weight of 299.20 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-dinitroanilino)butanedioic acid is sourced from PubChem (CID 15593838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).