(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate

C15H12N3O6- — CID 7085200

IUPAC(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
SMILESCc1cc([N+](=O)[O-])c(N[C@H](C(=O)[O-])c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20)/p-1/t13-/m0/s1
InChIKeySNMOAVZSSXUKTI-ZDUSSCGKSA-M
MW330.28 g/mol
LogP1.71
Rot. Bonds6

About (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate

(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate (PubChem CID 7085200) has the molecular formula C15H12N3O6- and a molecular weight of 330.28 g/mol. Its IUPAC name is (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate.

Molecular Properties

Compound Name(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
PubChem CID7085200
Molecular FormulaC15H12N3O6-
Molecular Weight330.28 g/mol
Exact Mass330.07
IUPAC Name(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate
SMILESCc1cc([N+](=O)[O-])c(N[C@H](C(=O)[O-])c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20)/p-1/t13-/m0/s1
InChIKeySNMOAVZSSXUKTI-ZDUSSCGKSA-M
XLogP1.71
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
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

2-(4-methyl-2,6-dinitroanilino)-2-phenylacetic acid
CID 3781177
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031
2-(4-methyl-2,6-dinitrophenyl)-1,1-diphenylhydrazine
CID 22895095
(2S)-2-(2-methoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 9345172
(2R)-N-methyl-2-(4-methyl-2,6-dinitroanilino)propanethioamide
CID 154294390
2-[2-(2,4-dimethyl-6-nitroanilino)-2-oxoethyl]sulfanylbenzoate
CID 7335676
(2R)-2-(2,4-dinitroanilino)-N-methyl-2-phenylacetamide
CID 51984141
N-methyl-2-(4-methyl-2-nitrophenyl)-1-phenylethanamine
CID 63199809
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820
(2R)-N-(4-methyl-2-nitrophenyl)-2-[[(2S)-pentan-2-yl]amino]-2-phenylacetamide
CID 8894248
(2R)-2-(4-ethoxyanilino)-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 7594261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate?
The IUPAC name of (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate (CID 7085200) is (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate.
What is the SMILES notation for (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate?
The canonical SMILES for (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate is Cc1cc([N+](=O)[O-])c(N[C@H](C(=O)[O-])c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate?
The InChIKey is SNMOAVZSSXUKTI-ZDUSSCGKSA-M. The full InChI is InChI=1S/C15H13N3O6/c1-9-7-11(17(21)22)14(12(8-9)18(23)24)16-13(15(19)20)10-5-3-2-4-6-10/h2-8,13,16H,1H3,(H,19,20)/p-1/t13-/m0/s1.
What are the key properties of (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate?
(2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate has a molecular weight of 330.28 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methyl-2,6-dinitroanilino)-2-phenylacetate is sourced from PubChem (CID 7085200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).