[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate

C16H14ClN3O5 — CID 6343568

IUPAC[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O5/c1-10(24-14-4-2-3-12(17)9-14)16(21)25-19-15(18)11-5-7-13(8-6-11)20(22)23/h2-10H,1H3,(H2,18,19)/t10-/m0/s1
InChIKeyRICBOGMYMKEWHU-JTQLQIEISA-N
MW363.76 g/mol
LogP2.88
Rot. Bonds6

About [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate

[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate (PubChem CID 6343568) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
PubChem CID6343568
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
SMILESC[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O5/c1-10(24-14-4-2-3-12(17)9-14)16(21)25-19-15(18)11-5-7-13(8-6-11)20(22)23/h2-10H,1H3,(H2,18,19)/t10-/m0/s1
InChIKeyRICBOGMYMKEWHU-JTQLQIEISA-N
XLogP2.88
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
[(E)-[amino-(4-bromophenyl)methylidene]amino] (2S)-2-(4-nitrophenyl)propanoate
CID 6554762
N-[4-[1-(3-chlorophenyl)-1-oxopropan-2-yl]oxyphenyl]-4-nitrobenzamide
CID 19645148
[(E)-[amino-(3-methylphenyl)methylidene]amino] (2S)-2-phenoxypropanoate
CID 28922582
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
(2R)-2-(3-chlorophenoxy)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135783828
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815

Frequently Asked Questions

What is the IUPAC name of [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The IUPAC name of [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate (CID 6343568) is [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The canonical SMILES for [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate is C[C@H](Oc1cccc(Cl)c1)C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
The InChIKey is RICBOGMYMKEWHU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-10(24-14-4-2-3-12(17)9-14)16(21)25-19-15(18)11-5-7-13(8-6-11)20(22)23/h2-10H,1H3,(H2,18,19)/t10-/m0/s1.
What are the key properties of [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate?
[(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate has a molecular weight of 363.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[amino-(4-nitrophenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 6343568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).