4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H18N2O5 — CID 2871393

IUPAC4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C3=C(C)C)C2C1=O
InChIInChI=1S/C19H18N2O5/c1-9(2)15-11-5-6-12(15)17-16(11)18(22)20(19(17)23)13-7-4-10(21(24)25)8-14(13)26-3/h4-8,11-12,16-17H,1-3H3
InChIKeyRTUNLQSOBPMNDX-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.86
Rot. Bonds3

About 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2871393) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2871393
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C3=C(C)C)C2C1=O
InChIInChI=1S/C19H18N2O5/c1-9(2)15-11-5-6-12(15)17-16(11)18(22)20(19(17)23)13-7-4-10(21(24)25)8-14(13)26-3/h4-8,11-12,16-17H,1-3H3
InChIKeyRTUNLQSOBPMNDX-UHFFFAOYSA-N
XLogP2.86
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2871393) is 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc([N+](=O)[O-])ccc1N1C(=O)C2C3C=CC(C3=C(C)C)C2C1=O.
What is the InChIKey of 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RTUNLQSOBPMNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-9(2)15-11-5-6-12(15)17-16(11)18(22)20(19(17)23)13-7-4-10(21(24)25)8-14(13)26-3/h4-8,11-12,16-17H,1-3H3.
What are the key properties of 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 354.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-nitrophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2871393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).