(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

C14H15N3O4 — CID 6180782

IUPAC(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4/c1-21-8-2-7-16-14(18)12(10-15)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,2,7-8H2,1H3,(H,16,18)/b12-9+
InChIKeyVPKHKCBQOYHSRV-FMIVXFBMSA-N
MW289.29 g/mol
LogP1.65
Rot. Bonds7

About (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6180782) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID6180782
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H15N3O4/c1-21-8-2-7-16-14(18)12(10-15)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,2,7-8H2,1H3,(H,16,18)/b12-9+
InChIKeyVPKHKCBQOYHSRV-FMIVXFBMSA-N
XLogP1.65
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670
(E)-2-cyano-3-(3,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 7912301
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 7939516
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
(E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214107
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 7275677
(E)-2-cyano-3-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 78785035
(E)-2-cyano-N-(3-methoxypropyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 24508726

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 6180782) is (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is VPKHKCBQOYHSRV-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-21-8-2-7-16-14(18)12(10-15)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,2,7-8H2,1H3,(H,16,18)/b12-9+.
What are the key properties of (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 289.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6180782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).