(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide

C16H14N4O7 — CID 137206870

IUPAC(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C16H14N4O7/c1-27-15(10-5-3-2-4-6-10)16(22)18-17-9-11-7-12(19(23)24)8-13(14(11)21)20(25)26/h2-9,15,21H,1H3,(H,18,22)/t15-/m0/s1
InChIKeyKCSBBJXHICDJQW-HNNXBMFYSA-N
MW374.31 g/mol
LogP2.05
Rot. Bonds7

About (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide

(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide (PubChem CID 137206870) has the molecular formula C16H14N4O7 and a molecular weight of 374.31 g/mol. Its IUPAC name is (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
PubChem CID137206870
Molecular FormulaC16H14N4O7
Molecular Weight374.31 g/mol
Exact Mass374.09
IUPAC Name(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide
SMILESCO[C@H](C(=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1
InChIInChI=1S/C16H14N4O7/c1-27-15(10-5-3-2-4-6-10)16(22)18-17-9-11-7-12(19(23)24)8-13(14(11)21)20(25)26/h2-9,15,21H,1H3,(H,18,22)/t15-/m0/s1
InChIKeyKCSBBJXHICDJQW-HNNXBMFYSA-N
XLogP2.05
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170
2-methoxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3910742
N-[2-[(2Z)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 136909108
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136757922
2-hydroxy-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 135479551
(2R)-N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 136909038
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 5072788
(2S)-N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135877850
(2S)-N-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135562392
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide (CID 137206870) is (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide is CO[C@H](C(=O)NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)c1ccccc1.
What is the InChIKey of (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide?
The InChIKey is KCSBBJXHICDJQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14N4O7/c1-27-15(10-5-3-2-4-6-10)16(22)18-17-9-11-7-12(19(23)24)8-13(14(11)21)20(25)26/h2-9,15,21H,1H3,(H,18,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide?
(2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide has a molecular weight of 374.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 137206870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).