3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one

C16H15N3O4 — CID 20980754

IUPAC3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(N2CCN3CCC=C3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c20-16-15(19(21)22)14(12-5-1-2-6-13(12)23-16)18-9-8-17-7-3-4-11(17)10-18/h1-2,4-6H,3,7-10H2
InChIKeyIDQOKUFXZLOPKU-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.11
Rot. Bonds2

About 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one

3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one (PubChem CID 20980754) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one
PubChem CID20980754
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one
SMILESO=c1oc2ccccc2c(N2CCN3CCC=C3C2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4/c20-16-15(19(21)22)14(12-5-1-2-6-13(12)23-16)18-9-8-17-7-3-4-11(17)10-18/h1-2,4-6H,3,7-10H2
InChIKeyIDQOKUFXZLOPKU-UHFFFAOYSA-N
XLogP2.11
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one?
The IUPAC name of 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one (CID 20980754) is 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one.
What is the SMILES notation for 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one?
The canonical SMILES for 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one is O=c1oc2ccccc2c(N2CCN3CCC=C3C2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one?
The InChIKey is IDQOKUFXZLOPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-16-15(19(21)22)14(12-5-1-2-6-13(12)23-16)18-9-8-17-7-3-4-11(17)10-18/h1-2,4-6H,3,7-10H2.
What are the key properties of 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one?
3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one has a molecular weight of 313.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)chromen-2-one is sourced from PubChem (CID 20980754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).