(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

C15H16N4O4 — CID 108852925

IUPAC(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c16-8-11(9-17-10-14-2-1-7-23-14)15(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,9,14,17H,1-2,7,10H2,(H,18,20)/b11-9-
InChIKeyMNWWDOJDPFRMDM-LUAWRHEFSA-N
MW316.32 g/mol
LogP1.71
Rot. Bonds6

About (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide

(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108852925) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108852925
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c16-8-11(9-17-10-14-2-1-7-23-14)15(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,9,14,17H,1-2,7,10H2,(H,18,20)/b11-9-
InChIKeyMNWWDOJDPFRMDM-LUAWRHEFSA-N
XLogP1.71
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108818415
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821705
N'-(4-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7323851
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839420
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-3-[(4-methylphenyl)methylamino]-N-(4-nitrophenyl)prop-2-enamide
CID 108852993
(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
(Z)-3-[(3-bromophenyl)methylamino]-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853197
(Z)-2-cyano-N-(4-nitrophenyl)-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108852920
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108852925) is (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is N#C/C(=C/NCC1CCCO1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is MNWWDOJDPFRMDM-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H16N4O4/c16-8-11(9-17-10-14-2-1-7-23-14)15(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,9,14,17H,1-2,7,10H2,(H,18,20)/b11-9-.
What are the key properties of (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 316.32 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108852925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).