(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile

C14H14N4O4 — CID 108843552

IUPAC(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H14N4O4/c15-9-11(14(19)17-5-7-22-8-6-17)10-16-12-3-1-2-4-13(12)18(20)21/h1-4,10,16H,5-8H2/b11-10-
InChIKeyDUKONSJLSVFNJJ-KHPPLWFESA-N
MW302.29 g/mol
LogP1.27
Rot. Bonds4

About (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile

(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile (PubChem CID 108843552) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
PubChem CID108843552
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1
InChIInChI=1S/C14H14N4O4/c15-9-11(14(19)17-5-7-22-8-6-17)10-16-12-3-1-2-4-13(12)18(20)21/h1-4,10,16H,5-8H2/b11-10-
InChIKeyDUKONSJLSVFNJJ-KHPPLWFESA-N
XLogP1.27
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
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)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(2-nitroanilino)prop-2-enenitrile
CID 108863620
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
(E)-2-cyano-3-(2-nitroanilino)prop-2-enethioamide
CID 5375664
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
butyl 2-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]benzoate
CID 108843656
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108827236
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
CID 108844295
4-[[(Z)-2-cyano-3-(2-nitroanilino)prop-2-enoyl]amino]butanoic acid
CID 108845787
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-nitroanilino)prop-2-enamide
CID 108849144
(Z)-2-cyano-3-(2-nitroanilino)-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863621
(Z)-N-(4-chlorophenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108860649

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile (CID 108843552) is (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile is N#C/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)N1CCOCC1.
What is the InChIKey of (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile?
The InChIKey is DUKONSJLSVFNJJ-KHPPLWFESA-N. The full InChI is InChI=1S/C14H14N4O4/c15-9-11(14(19)17-5-7-22-8-6-17)10-16-12-3-1-2-4-13(12)18(20)21/h1-4,10,16H,5-8H2/b11-10-.
What are the key properties of (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile?
(Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile has a molecular weight of 302.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(morpholine-4-carbonyl)-3-(2-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 108843552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).