(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide

C16H18N4O5 — CID 108839420

IUPAC(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C16H18N4O5/c1-24-15-5-4-12(20(22)23)7-14(15)18-9-11(8-17)16(21)19-10-13-3-2-6-25-13/h4-5,7,9,13,18H,2-3,6,10H2,1H3,(H,19,21)/b11-9-
InChIKeyDLOXRYNHXSXZRQ-LUAWRHEFSA-N
MW346.34 g/mol
LogP1.72
Rot. Bonds7

About (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 108839420) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID108839420
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C16H18N4O5/c1-24-15-5-4-12(20(22)23)7-14(15)18-9-11(8-17)16(21)19-10-13-3-2-6-25-13/h4-5,7,9,13,18H,2-3,6,10H2,1H3,(H,19,21)/b11-9-
InChIKeyDLOXRYNHXSXZRQ-LUAWRHEFSA-N
XLogP1.72
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839210
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 71952565
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108852925
(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]phenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1117775
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839432

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 108839420) is (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide is COc1ccc([N+](=O)[O-])cc1N/C=C(/C#N)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is DLOXRYNHXSXZRQ-LUAWRHEFSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-24-15-5-4-12(20(22)23)7-14(15)18-9-11(8-17)16(21)19-10-13-3-2-6-25-13/h4-5,7,9,13,18H,2-3,6,10H2,1H3,(H,19,21)/b11-9-.
What are the key properties of (Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 346.34 g/mol, XLogP of 1.72, 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-(2-methoxy-5-nitroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108839420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).