2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C20H19N3O4 — CID 154574269

IUPAC2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-20(2)9-16(24)18-13(14(11-21)19(22)27-17(18)10-20)8-7-12-5-3-4-6-15(12)23(25)26/h3-8,13H,9-10,22H2,1-2H3/b8-7+
InChIKeyRTMHXSRTWQXNDU-BQYQJAHWSA-N
MW365.39 g/mol
LogP3.59
Rot. Bonds3

About 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 154574269) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID154574269
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-20(2)9-16(24)18-13(14(11-21)19(22)27-17(18)10-20)8-7-12-5-3-4-6-15(12)23(25)26/h3-8,13H,9-10,22H2,1-2H3/b8-7+
InChIKeyRTMHXSRTWQXNDU-BQYQJAHWSA-N
XLogP3.59
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
2-amino-7,7-dimethyl-4-[5-[(2-nitrophenoxy)methyl]furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 4193587
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852
2-amino-4,7,7-trimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2841038
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile;ethanol
CID 90481421
(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
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3885875
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
(4R)-2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1040628
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 154574269) is 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is RTMHXSRTWQXNDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-20(2)9-16(24)18-13(14(11-21)19(22)27-17(18)10-20)8-7-12-5-3-4-6-15(12)23(25)26/h3-8,13H,9-10,22H2,1-2H3/b8-7+.
What are the key properties of 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-[(E)-2-(2-nitrophenyl)ethenyl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 154574269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).