5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile

C16H15N3O4S — CID 3156444

IUPAC5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1
InChIInChI=1S/C16H15N3O4S/c1-16(2)5-9(20)12-10(6-16)23-15(18)14(19(21)22)13(12)11-4-3-8(7-17)24-11/h3-4,13H,5-6,18H2,1-2H3
InChIKeyDJQPANGAHQCECF-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.78
Rot. Bonds2

About 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile

5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile (PubChem CID 3156444) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile
PubChem CID3156444
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1
InChIInChI=1S/C16H15N3O4S/c1-16(2)5-9(20)12-10(6-16)23-15(18)14(19(21)22)13(12)11-4-3-8(7-17)24-11/h3-4,13H,5-6,18H2,1-2H3
InChIKeyDJQPANGAHQCECF-UHFFFAOYSA-N
XLogP2.78
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile (CID 3156444) is 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile is CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])C2c1ccc(C#N)s1.
What is the InChIKey of 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile?
The InChIKey is DJQPANGAHQCECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-16(2)5-9(20)12-10(6-16)23-15(18)14(19(21)22)13(12)11-4-3-8(7-17)24-11/h3-4,13H,5-6,18H2,1-2H3.
What are the key properties of 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile?
5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile has a molecular weight of 345.38 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 3156444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).