3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

C18H13ClN4O5 — CID 3134653

IUPAC3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN4O5/c19-13-3-6-15(16(8-13)23(26)27)22-18(25)12(9-20)7-11-1-4-14(5-2-11)28-10-17(21)24/h1-8H,10H2,(H2,21,24)(H,22,25)
InChIKeyMTRCGRARDKRIJV-UHFFFAOYSA-N
MW400.78 g/mol
LogP2.66
Rot. Bonds7

About 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide

3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 3134653) has the molecular formula C18H13ClN4O5 and a molecular weight of 400.78 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID3134653
Molecular FormulaC18H13ClN4O5
Molecular Weight400.78 g/mol
Exact Mass400.06
IUPAC Name3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
SMILESN#CC(=Cc1ccc(OCC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClN4O5/c19-13-3-6-15(16(8-13)23(26)27)22-18(25)12(9-20)7-11-1-4-14(5-2-11)28-10-17(21)24/h1-8H,10H2,(H2,21,24)(H,22,25)
InChIKeyMTRCGRARDKRIJV-UHFFFAOYSA-N
XLogP2.66
TPSA148.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 52.66
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

[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
CID 4517295
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3134605
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792
(E)-2-cyano-N-(4-methoxy-2-nitrophenyl)-3-phenylprop-2-enamide
CID 19169774
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
propan-2-yl 2-[4-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126193547
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348202

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide (CID 3134653) is 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is N#CC(=Cc1ccc(OCC(N)=O)cc1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is MTRCGRARDKRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5/c19-13-3-6-15(16(8-13)23(26)27)22-18(25)12(9-20)7-11-1-4-14(5-2-11)28-10-17(21)24/h1-8H,10H2,(H2,21,24)(H,22,25).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 400.78 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 3134653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).