ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate

C13H13N3O5 — CID 91158228

IUPACethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-11-5-4-10(16(18)19)6-12(11)20-2/h4-6,8-9H,3H2,1-2H3/b15-8+
InChIKeyRBBDVMDEOVRCJZ-OVCLIPMQSA-N
MW291.26 g/mol
LogP2.01
Rot. Bonds6

About ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate

ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate (PubChem CID 91158228) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
PubChem CID91158228
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-11-5-4-10(16(18)19)6-12(11)20-2/h4-6,8-9H,3H2,1-2H3/b15-8+
InChIKeyRBBDVMDEOVRCJZ-OVCLIPMQSA-N
XLogP2.01
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
1,3-diethyl-6-hydroxy-5-[(2-methoxy-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4624154
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
N-(2-methoxy-4-nitrophenyl)-1-pyridin-4-ylmethanimine
CID 3058440
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
sodium [(2-methoxy-4-nitrophenyl)diazenyl]cyanamide
CID 170844614
1-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(2-methoxy-4-nitrophenyl)methanimine
CID 23875814
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate?
The IUPAC name of ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate (CID 91158228) is ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate is CCOC(=O)C(C#N)/C=N/c1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate?
The InChIKey is RBBDVMDEOVRCJZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-11-5-4-10(16(18)19)6-12(11)20-2/h4-6,8-9H,3H2,1-2H3/b15-8+.
What are the key properties of ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate?
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate has a molecular weight of 291.26 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate is sourced from PubChem (CID 91158228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).