2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

C21H15N3O5 — CID 9392750

IUPAC2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESC[C@H]1C[C@@H]1c1ccc(/C=N\N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)o1
InChIInChI=1S/C21H15N3O5/c1-11-9-16(11)18-8-5-12(29-18)10-22-23-20(25)14-4-2-3-13-17(24(27)28)7-6-15(19(13)14)21(23)26/h2-8,10-11,16H,9H2,1H3/b22-10-/t11-,16-/m0/s1
InChIKeyCSMNWRVRGGSYDR-DSRPCAHLSA-N
MW389.37 g/mol
LogP4.09
Rot. Bonds4

About 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione

2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 9392750) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID9392750
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESC[C@H]1C[C@@H]1c1ccc(/C=N\N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)o1
InChIInChI=1S/C21H15N3O5/c1-11-9-16(11)18-8-5-12(29-18)10-22-23-20(25)14-4-2-3-13-17(24(27)28)7-6-15(19(13)14)21(23)26/h2-8,10-11,16H,9H2,1H3/b22-10-/t11-,16-/m0/s1
InChIKeyCSMNWRVRGGSYDR-DSRPCAHLSA-N
XLogP4.09
TPSA106.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 9392750) is 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is C[C@H]1C[C@@H]1c1ccc(/C=N\N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)o1.
What is the InChIKey of 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is CSMNWRVRGGSYDR-DSRPCAHLSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-11-9-16(11)18-8-5-12(29-18)10-22-23-20(25)14-4-2-3-13-17(24(27)28)7-6-15(19(13)14)21(23)26/h2-8,10-11,16H,9H2,1H3/b22-10-/t11-,16-/m0/s1.
What are the key properties of 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 389.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 9392750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).