methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate

C17H15ClN2O5 — CID 135855197

IUPACmethyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15ClN2O5/c1-25-17(22)14(7-11-5-3-2-4-6-11)19-10-12-8-13(18)9-15(16(12)21)20(23)24/h2-6,8-10,14,21H,7H2,1H3/b19-10+/t14-/m0/s1
InChIKeyLUDBIODGUOLKQY-FVOVHSBVSA-N
MW362.77 g/mol
LogP3.16
Rot. Bonds6

About methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate

methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 135855197) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
PubChem CID135855197
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namemethyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H15ClN2O5/c1-25-17(22)14(7-11-5-3-2-4-6-11)19-10-12-8-13(18)9-15(16(12)21)20(23)24/h2-6,8-10,14,21H,7H2,1H3/b19-10+/t14-/m0/s1
InChIKeyLUDBIODGUOLKQY-FVOVHSBVSA-N
XLogP3.16
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (2R)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135855178
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750371
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
2-[(benzhydrylidenehydrazinylidene)methyl]-4-chloro-6-nitrophenol
CID 2391679
4-chloro-2-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-6-nitrophenol
CID 135757993

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate (CID 135855197) is methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is LUDBIODGUOLKQY-FVOVHSBVSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-25-17(22)14(7-11-5-3-2-4-6-11)19-10-12-8-13(18)9-15(16(12)21)20(23)24/h2-6,8-10,14,21H,7H2,1H3/b19-10+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate?
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 362.77 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 135855197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).