(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid

C14H11N3O6 — CID 14025295

IUPAC(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
SMILESO=C(O)[C@H](Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11N3O6/c18-14(19)13(9-4-2-1-3-5-9)15-10-6-11(16(20)21)8-12(7-10)17(22)23/h1-8,13,15H,(H,18,19)/t13-/m1/s1
InChIKeyZZQHVXBEYBXACL-CYBMUJFWSA-N
MW317.26 g/mol
LogP2.74
Rot. Bonds6

About (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid

(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid (PubChem CID 14025295) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
PubChem CID14025295
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Name(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
SMILESO=C(O)[C@H](Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C14H11N3O6/c18-14(19)13(9-4-2-1-3-5-9)15-10-6-11(16(20)21)8-12(7-10)17(22)23/h1-8,13,15H,(H,18,19)/t13-/m1/s1
InChIKeyZZQHVXBEYBXACL-CYBMUJFWSA-N
XLogP2.74
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.74
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

(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
(2R)-2-anilino-2-phenylacetic acid
CID 6999890
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 20513762
2-[(3-nitro-2-pyridinyl)amino]-2-phenylacetic acid
CID 62110473
2-phenyl-2-(3-propan-2-ylanilino)acetic acid
CID 21063795
2-(3,4-difluoroanilino)-2-phenylacetic acid
CID 70136310
(2R)-2-(3,4-dimethylanilino)-2-phenylacetic acid
CID 7148217
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid (CID 14025295) is (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid is O=C(O)[C@H](Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid?
The InChIKey is ZZQHVXBEYBXACL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11N3O6/c18-14(19)13(9-4-2-1-3-5-9)15-10-6-11(16(20)21)8-12(7-10)17(22)23/h1-8,13,15H,(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid?
(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid has a molecular weight of 317.26 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid is sourced from PubChem (CID 14025295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).