3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole

C22H19N3O6 — CID 139057652

IUPAC3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
SMILESCC(C)n1c2ccccc2c2ccccc21.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N.C7H4N2O6/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-11H,1-2H3;1-3H,(H,10,11)
InChIKeyCAHBPVFWMVQKQJ-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.58
Rot. Bonds4

About 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole

3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole (PubChem CID 139057652) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole.

Molecular Properties

Compound Name3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
PubChem CID139057652
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole
SMILESCC(C)n1c2ccccc2c2ccccc21.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H15N.C7H4N2O6/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-11H,1-2H3;1-3H,(H,10,11)
InChIKeyCAHBPVFWMVQKQJ-UHFFFAOYSA-N
XLogP5.58
TPSA128.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole?
The IUPAC name of 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole (CID 139057652) is 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole.
What is the SMILES notation for 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole?
The canonical SMILES for 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole is CC(C)n1c2ccccc2c2ccccc21.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole?
The InChIKey is CAHBPVFWMVQKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N.C7H4N2O6/c1-11(2)16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h3-11H,1-2H3;1-3H,(H,10,11).
What are the key properties of 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole?
3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole has a molecular weight of 421.41 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoic acid;9-propan-2-ylcarbazole is sourced from PubChem (CID 139057652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).