(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

C13H11N5O7 — CID 136740405

IUPAC(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11N5O7/c19-12-7(1-9(17(22)23)3-11(12)18(24)25)4-15-10(13(20)21)2-8-5-14-6-16-8/h1,3-6,10,19H,2H2,(H,14,16)(H,20,21)/b15-4+/t10-/m0/s1
InChIKeyVSDCTSDXPKNMSL-ZBMCLQOQSA-N
MW349.26 g/mol
LogP1.05
Rot. Bonds7

About (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 136740405) has the molecular formula C13H11N5O7 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID136740405
Molecular FormulaC13H11N5O7
Molecular Weight349.26 g/mol
Exact Mass349.07
IUPAC Name(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@H](Cc1cnc[nH]1)/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11N5O7/c19-12-7(1-9(17(22)23)3-11(12)18(24)25)4-15-10(13(20)21)2-8-5-14-6-16-8/h1,3-6,10,19H,2H2,(H,14,16)(H,20,21)/b15-4+/t10-/m0/s1
InChIKeyVSDCTSDXPKNMSL-ZBMCLQOQSA-N
XLogP1.05
TPSA184.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 136740404
(2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135929337
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135508465
2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis(1,3-dinitrobenzene)
CID 175148271
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 135479212
1-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenylurea
CID 135403951
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135629473
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 135933657
N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3274158
2-(1H-indazol-5-yliminomethyl)-4,6-dinitrophenol
CID 3534071
2,4-dinitro-6-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136886764
(2S)-3-(1H-imidazol-5-yl)-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanamide
CID 54456058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid (CID 136740405) is (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@H](Cc1cnc[nH]1)/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is VSDCTSDXPKNMSL-ZBMCLQOQSA-N. The full InChI is InChI=1S/C13H11N5O7/c19-12-7(1-9(17(22)23)3-11(12)18(24)25)4-15-10(13(20)21)2-8-5-14-6-16-8/h1,3-6,10,19H,2H2,(H,14,16)(H,20,21)/b15-4+/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 349.26 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 136740405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).