(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile

C18H17N3O4 — CID 6543601

IUPAC(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C2N
InChIInChI=1S/C18H17N3O4/c1-18(2)7-13(22)15-14(8-18)25-17(12(9-19)16(15)20)10-4-3-5-11(6-10)21(23)24/h3-6,17H,7-8,20H2,1-2H3/t17-/m1/s1
InChIKeyWEAYAJWRMSXOJH-QGZVFWFLSA-N
MW339.35 g/mol
LogP3.05
Rot. Bonds2

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

(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile (PubChem CID 6543601) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
PubChem CID6543601
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C2N
InChIInChI=1S/C18H17N3O4/c1-18(2)7-13(22)15-14(8-18)25-17(12(9-19)16(15)20)10-4-3-5-11(6-10)21(23)24/h3-6,17H,7-8,20H2,1-2H3/t17-/m1/s1
InChIKeyWEAYAJWRMSXOJH-QGZVFWFLSA-N
XLogP3.05
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.05
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
4-amino-2-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile
CID 3603149
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3705319
(2S,3S)-6,6-dimethyl-2-nitro-3-(3-nitrophenyl)-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 98152747
ethyl (1E)-N-[3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromen-2-yl]methanimidate
CID 139237696
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-7,7-dimethyl-4-[5-(3-nitrophenyl)furan-2-yl]-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3885875
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502
(4S)-2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041384
10-amino-3,3,6,6-tetramethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 56964880
(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-(1,3-benzodioxol-5-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041239

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The IUPAC name of (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile (CID 6543601) is (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile.
What is the SMILES notation for (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The canonical SMILES for (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)O[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C2N.
What is the InChIKey of (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
The InChIKey is WEAYAJWRMSXOJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-18(2)7-13(22)15-14(8-18)25-17(12(9-19)16(15)20)10-4-3-5-11(6-10)21(23)24/h3-6,17H,7-8,20H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile?
(2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile has a molecular weight of 339.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-7,7-dimethyl-2-(3-nitrophenyl)-5-oxo-6,8-dihydro-2H-chromene-3-carbonitrile is sourced from PubChem (CID 6543601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).