1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

C17H15ClN4O5 — CID 108778720

IUPAC1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(c3ncnc(Cl)c3[N+](=O)[O-])C1)O2
InChIInChI=1S/C17H15ClN4O5/c1-26-10-2-3-13-11(6-10)12(23)7-17(27-13)4-5-21(8-17)16-14(22(24)25)15(18)19-9-20-16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyHKHMZUHGFPWHAP-UHFFFAOYSA-N
MW390.78 g/mol
LogP2.66
Rot. Bonds3

About 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one

1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (PubChem CID 108778720) has the molecular formula C17H15ClN4O5 and a molecular weight of 390.78 g/mol. Its IUPAC name is 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.

Molecular Properties

Compound Name1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
PubChem CID108778720
Molecular FormulaC17H15ClN4O5
Molecular Weight390.78 g/mol
Exact Mass390.07
IUPAC Name1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(c3ncnc(Cl)c3[N+](=O)[O-])C1)O2
InChIInChI=1S/C17H15ClN4O5/c1-26-10-2-3-13-11(6-10)12(23)7-17(27-13)4-5-21(8-17)16-14(22(24)25)15(18)19-9-20-16/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyHKHMZUHGFPWHAP-UHFFFAOYSA-N
XLogP2.66
TPSA107.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The IUPAC name of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one (CID 108778720) is 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one.
What is the SMILES notation for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The canonical SMILES for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(c3ncnc(Cl)c3[N+](=O)[O-])C1)O2.
What is the InChIKey of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
The InChIKey is HKHMZUHGFPWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5/c1-26-10-2-3-13-11(6-10)12(23)7-17(27-13)4-5-21(8-17)16-14(22(24)25)15(18)19-9-20-16/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one?
1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one has a molecular weight of 390.78 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one is sourced from PubChem (CID 108778720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).