(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C16H18N4O4 — CID 126007432

IUPAC(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)N1CCOCC1
InChIInChI=1S/C16H18N4O4/c1-18(2)15-4-3-14(20(22)23)10-12(15)9-13(11-17)16(21)19-5-7-24-8-6-19/h3-4,9-10H,5-8H2,1-2H3/b13-9+
InChIKeyNDRNKQOLBPYUEE-UKTHLTGXSA-N
MW330.34 g/mol
LogP1.43
Rot. Bonds4

About (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126007432) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126007432
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)N1CCOCC1
InChIInChI=1S/C16H18N4O4/c1-18(2)15-4-3-14(20(22)23)10-12(15)9-13(11-17)16(21)19-5-7-24-8-6-19/h3-4,9-10H,5-8H2,1-2H3/b13-9+
InChIKeyNDRNKQOLBPYUEE-UKTHLTGXSA-N
XLogP1.43
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(E)-3-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126015085
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-phenylprop-2-enamide
CID 126004480
4,4-dimethyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxopentanenitrile
CID 5124148
(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126106779
(Z)-3-(2,5-dimethylfuran-3-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 955903
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 126006719
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
(Z)-3-(N-methylanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843698
(Z)-2-cyano-3-(2-morpholin-4-yl-5-nitrophenyl)-N-phenylprop-2-enamide
CID 126008290
(E)-2-cyano-N-cyclohexyl-3-(2-morpholin-4-yl-5-nitrophenyl)prop-2-enamide
CID 21213871
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
CID 108843552

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126007432) is (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is CN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is NDRNKQOLBPYUEE-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-18(2)15-4-3-14(20(22)23)10-12(15)9-13(11-17)16(21)19-5-7-24-8-6-19/h3-4,9-10H,5-8H2,1-2H3/b13-9+.
What are the key properties of (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 330.34 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dimethylamino)-5-nitrophenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126007432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).