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

C22H19N3O5 — CID 3885875

IUPAC2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H19N3O5/c1-22(2)9-15(26)20-18(10-22)30-21(24)14(11-23)19(20)17-7-6-16(29-17)12-4-3-5-13(8-12)25(27)28/h3-8,19H,9-10,24H2,1-2H3
InChIKeyLXVMELICIPDQMQ-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.31
Rot. Bonds3

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

2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 3885875) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID3885875
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C22H19N3O5/c1-22(2)9-15(26)20-18(10-22)30-21(24)14(11-23)19(20)17-7-6-16(29-17)12-4-3-5-13(8-12)25(27)28/h3-8,19H,9-10,24H2,1-2H3
InChIKeyLXVMELICIPDQMQ-UHFFFAOYSA-N
XLogP4.31
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4R)-2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1096190
2-amino-4-[5-(3-chlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3158947
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3137546
[5-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]furan-2-yl] thiocyanate
CID 1401227
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-[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)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(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-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile;ethanol
CID 90481421
(4S)-2-amino-7,7-dimethyl-5-oxo-4-(2,3,4,5,6-pentafluorophenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 7277593
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 3885875) is 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is LXVMELICIPDQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-22(2)9-15(26)20-18(10-22)30-21(24)14(11-23)19(20)17-7-6-16(29-17)12-4-3-5-13(8-12)25(27)28/h3-8,19H,9-10,24H2,1-2H3.
What are the key properties of 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3885875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).