4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

C14H11ClN4O3 — CID 66636837

IUPAC4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESO=C1Nc2ncnc(Cl)c2C12CC1=CC([N+](=O)[O-])=CCC1C2
InChIInChI=1S/C14H11ClN4O3/c15-11-10-12(17-6-16-11)18-13(20)14(10)4-7-1-2-9(19(21)22)3-8(7)5-14/h2-3,6-7H,1,4-5H2,(H,16,17,18,20)
InChIKeyMFWILQMMWXBMOC-UHFFFAOYSA-N
MW318.72 g/mol
LogP2.22
Rot. Bonds1

About 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one

4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 66636837) has the molecular formula C14H11ClN4O3 and a molecular weight of 318.72 g/mol. Its IUPAC name is 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID66636837
Molecular FormulaC14H11ClN4O3
Molecular Weight318.72 g/mol
Exact Mass318.05
IUPAC Name4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESO=C1Nc2ncnc(Cl)c2C12CC1=CC([N+](=O)[O-])=CCC1C2
InChIInChI=1S/C14H11ClN4O3/c15-11-10-12(17-6-16-11)18-13(20)14(10)4-7-1-2-9(19(21)22)3-8(7)5-14/h2-3,6-7H,1,4-5H2,(H,16,17,18,20)
InChIKeyMFWILQMMWXBMOC-UHFFFAOYSA-N
XLogP2.22
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 66636837) is 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is O=C1Nc2ncnc(Cl)c2C12CC1=CC([N+](=O)[O-])=CCC1C2.
What is the InChIKey of 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is MFWILQMMWXBMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O3/c15-11-10-12(17-6-16-11)18-13(20)14(10)4-7-1-2-9(19(21)22)3-8(7)5-14/h2-3,6-7H,1,4-5H2,(H,16,17,18,20).
What are the key properties of 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one?
4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 318.72 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-chloro-6-nitrospiro[1,3,3a,4-tetrahydroindene-2,5'-7H-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 66636837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).