(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

C19H17ClN4O5 — CID 135788096

IUPAC(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O
InChIInChI=1S/C19H17ClN4O5/c1-19(8-7-12-5-3-2-4-6-12)17(26)23(18(27)22-19)21-11-13-9-14(20)10-15(16(13)25)24(28)29/h2-6,9-11,25H,7-8H2,1H3,(H,22,27)/b21-11+/t19-/m1/s1
InChIKeyNNIVKLFYLWGSRF-GWJWUGQSSA-N
MW416.82 g/mol
LogP3.23
Rot. Bonds6

About (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione

(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 135788096) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID135788096
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESC[C@]1(CCc2ccccc2)NC(=O)N(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O
InChIInChI=1S/C19H17ClN4O5/c1-19(8-7-12-5-3-2-4-6-12)17(26)23(18(27)22-19)21-11-13-9-14(20)10-15(16(13)25)24(28)29/h2-6,9-11,25H,7-8H2,1H3,(H,22,27)/b21-11+/t19-/m1/s1
InChIKeyNNIVKLFYLWGSRF-GWJWUGQSSA-N
XLogP3.23
TPSA125.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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

(5S)-5-methyl-3-[(Z)-(2-nitrophenyl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349708
(5R)-3-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349922
(5S)-3-[(Z)-(2,3-dichlorophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349724
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349691
2-methoxy-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]-6-nitrophenolate
CID 9349944
(5S)-5-methyl-3-[(Z)-naphthalen-1-ylmethylideneamino]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349665
2-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]isoindole-1,3-dione
CID 135757360
(5R)-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 135574391
(5S)-3-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349913
(5S)-5-methyl-5-(2-phenylethyl)-3-[(Z)-(4-propan-2-ylphenyl)methylideneamino]imidazolidine-2,4-dione
CID 9349777
1,5-dimethyl-4-[(Z)-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]iminomethyl]pyrrole-2-carbonitrile
CID 9349930
(5S)-3-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 9349946

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 135788096) is (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is C[C@]1(CCc2ccccc2)NC(=O)N(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)C1=O.
What is the InChIKey of (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is NNIVKLFYLWGSRF-GWJWUGQSSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-19(8-7-12-5-3-2-4-6-12)17(26)23(18(27)22-19)21-11-13-9-14(20)10-15(16(13)25)24(28)29/h2-6,9-11,25H,7-8H2,1H3,(H,22,27)/b21-11+/t19-/m1/s1.
What are the key properties of (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 416.82 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 135788096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).