(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide

C15H17N3O6 — CID 140868152

IUPAC(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C(\O)c1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O6/c1-4-5-17-15(20)10(8-16)13(19)9-6-11(18(21)22)14(24-3)12(7-9)23-2/h6-7,19H,4-5H2,1-3H3,(H,17,20)/b13-10-
InChIKeyMPIVVJYIQBWHDN-RAXLEYEMSA-N
MW335.32 g/mol
LogP1.93
Rot. Bonds7

About (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide

(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide (PubChem CID 140868152) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide
PubChem CID140868152
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C(\O)c1cc(OC)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O6/c1-4-5-17-15(20)10(8-16)13(19)9-6-11(18(21)22)14(24-3)12(7-9)23-2/h6-7,19H,4-5H2,1-3H3,(H,17,20)/b13-10-
InChIKeyMPIVVJYIQBWHDN-RAXLEYEMSA-N
XLogP1.93
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

3-(3,4-dimethoxy-5-nitrophenyl)-3-oxopropanoate
CID 21459038
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
2-(3,4-dimethoxy-5-nitrobenzoyl)propanedioic acid
CID 21459187
1-(4-ethoxy-3-methoxy-5-nitrophenyl)propan-1-one
CID 112720297
3-cyano-4-methoxy-5-nitrobenzamide
CID 171031401
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-chloro-3-nitrobenzoate
CID 19182157
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956
(2R)-2-[(3,4-dimethoxy-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119364743
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide (CID 140868152) is (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C(\O)c1cc(OC)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide?
The InChIKey is MPIVVJYIQBWHDN-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-4-5-17-15(20)10(8-16)13(19)9-6-11(18(21)22)14(24-3)12(7-9)23-2/h6-7,19H,4-5H2,1-3H3,(H,17,20)/b13-10-.
What are the key properties of (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide?
(Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide has a molecular weight of 335.32 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dimethoxy-5-nitrophenyl)-3-hydroxy-N-propylprop-2-enamide is sourced from PubChem (CID 140868152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).