ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate

C21H21N3O5 — CID 139237696

IUPACethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C21H21N3O5/c1-4-28-12-23-20-15(11-22)18(13-6-5-7-14(8-13)24(26)27)19-16(25)9-21(2,3)10-17(19)29-20/h5-8,12,18H,4,9-10H2,1-3H3/b23-12+
InChIKeyGJQMJLOYYPNPPO-FSJBWODESA-N
MW395.42 g/mol
LogP4.15
Rot. Bonds5

About ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate

ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate (PubChem CID 139237696) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
PubChem CID139237696
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Nameethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C21H21N3O5/c1-4-28-12-23-20-15(11-22)18(13-6-5-7-14(8-13)24(26)27)19-16(25)9-21(2,3)10-17(19)29-20/h5-8,12,18H,4,9-10H2,1-3H3/b23-12+
InChIKeyGJQMJLOYYPNPPO-FSJBWODESA-N
XLogP4.15
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600
(4R)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-4-phenyl-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2001967
2-amino-7,7-dimethyl-1-morpholin-4-yl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3780586
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile;ethanol
CID 90481421
2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3885875
(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 6543601
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1035623
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-2-[(4-methylpiperazin-1-yl)methylideneamino]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 664097
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate (CID 139237696) is ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate?
The InChIKey is GJQMJLOYYPNPPO-FSJBWODESA-N. The full InChI is InChI=1S/C21H21N3O5/c1-4-28-12-23-20-15(11-22)18(13-6-5-7-14(8-13)24(26)27)19-16(25)9-21(2,3)10-17(19)29-20/h5-8,12,18H,4,9-10H2,1-3H3/b23-12+.
What are the key properties of ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate?
ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate has a molecular weight of 395.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate is sourced from PubChem (CID 139237696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).