methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate

C19H17N3O5 — CID 142655951

IUPACmethyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate
SMILESCOC(=O)CN(C/C=C/c1cccc(C#N)c1)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-18(24)13-21(16-8-3-9-17(23)19(16)22(25)26)10-4-7-14-5-2-6-15(11-14)12-20/h2-9,11,23H,10,13H2,1H3/b7-4+
InChIKeyKZMRVSCBPHJETN-QPJJXVBHSA-N
MW367.36 g/mol
LogP2.86
Rot. Bonds7

About methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate

methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate (PubChem CID 142655951) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate
PubChem CID142655951
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Namemethyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate
SMILESCOC(=O)CN(C/C=C/c1cccc(C#N)c1)c1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O5/c1-27-18(24)13-21(16-8-3-9-17(23)19(16)22(25)26)10-4-7-14-5-2-6-15(11-14)12-20/h2-9,11,23H,10,13H2,1H3/b7-4+
InChIKeyKZMRVSCBPHJETN-QPJJXVBHSA-N
XLogP2.86
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate?
The IUPAC name of methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate (CID 142655951) is methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate?
The canonical SMILES for methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate is COC(=O)CN(C/C=C/c1cccc(C#N)c1)c1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate?
The InChIKey is KZMRVSCBPHJETN-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-27-18(24)13-21(16-8-3-9-17(23)19(16)22(25)26)10-4-7-14-5-2-6-15(11-14)12-20/h2-9,11,23H,10,13H2,1H3/b7-4+.
What are the key properties of methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate?
methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate has a molecular weight of 367.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[(E)-3-(3-cyanophenyl)prop-2-enyl]-3-hydroxy-2-nitroanilino)acetate is sourced from PubChem (CID 142655951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).