4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione

C21H12N4O7 — CID 86760191

IUPAC4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCOc1ccc2[nH]c3cc(-c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4c(c3c2c1)C(=O)NC4=O
InChIInChI=1S/C21H12N4O7/c1-32-12-2-3-15-14(7-12)17-16(22-15)8-13(18-19(17)21(27)23-20(18)26)9-4-10(24(28)29)6-11(5-9)25(30)31/h2-8,22H,1H3,(H,23,26,27)
InChIKeyQZGFNIOXHTVXNM-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.70
Rot. Bonds4

About 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione

4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione (PubChem CID 86760191) has the molecular formula C21H12N4O7 and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione.

Molecular Properties

Compound Name4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
PubChem CID86760191
Molecular FormulaC21H12N4O7
Molecular Weight432.35 g/mol
Exact Mass432.07
IUPAC Name4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
SMILESCOc1ccc2[nH]c3cc(-c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4c(c3c2c1)C(=O)NC4=O
InChIInChI=1S/C21H12N4O7/c1-32-12-2-3-15-14(7-12)17-16(22-15)8-13(18-19(17)21(27)23-20(18)26)9-4-10(24(28)29)6-11(5-9)25(30)31/h2-8,22H,1H3,(H,23,26,27)
InChIKeyQZGFNIOXHTVXNM-UHFFFAOYSA-N
XLogP3.70
TPSA157.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione?
The IUPAC name of 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione (CID 86760191) is 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione.
What is the SMILES notation for 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione?
The canonical SMILES for 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione is COc1ccc2[nH]c3cc(-c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4c(c3c2c1)C(=O)NC4=O.
What is the InChIKey of 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione?
The InChIKey is QZGFNIOXHTVXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N4O7/c1-32-12-2-3-15-14(7-12)17-16(22-15)8-13(18-19(17)21(27)23-20(18)26)9-4-10(24(28)29)6-11(5-9)25(30)31/h2-8,22H,1H3,(H,23,26,27).
What are the key properties of 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione?
4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione has a molecular weight of 432.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dinitrophenyl)-9-methoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione is sourced from PubChem (CID 86760191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).