4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione

C22H17ClN2O5 — CID 138374076

IUPAC4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione
SMILESCCCNC1=C([N+](=O)[O-])C(c2ccc(Cl)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17ClN2O5/c1-2-11-24-22-18(25(28)29)16(12-7-9-13(23)10-8-12)17-19(26)14-5-3-4-6-15(14)20(27)21(17)30-22/h3-10,16,24H,2,11H2,1H3
InChIKeyLFTZZRYRNCSDCP-UHFFFAOYSA-N
MW424.84 g/mol
LogP4.23
Rot. Bonds5

About 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione

4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione (PubChem CID 138374076) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione
PubChem CID138374076
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Name4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione
SMILESCCCNC1=C([N+](=O)[O-])C(c2ccc(Cl)cc2)C2=C(O1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H17ClN2O5/c1-2-11-24-22-18(25(28)29)16(12-7-9-13(23)10-8-12)17-19(26)14-5-3-4-6-15(14)20(27)21(17)30-22/h3-10,16,24H,2,11H2,1H3
InChIKeyLFTZZRYRNCSDCP-UHFFFAOYSA-N
XLogP4.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione?
The IUPAC name of 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione (CID 138374076) is 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione?
The canonical SMILES for 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione is CCCNC1=C([N+](=O)[O-])C(c2ccc(Cl)cc2)C2=C(O1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione?
The InChIKey is LFTZZRYRNCSDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-2-11-24-22-18(25(28)29)16(12-7-9-13(23)10-8-12)17-19(26)14-5-3-4-6-15(14)20(27)21(17)30-22/h3-10,16,24H,2,11H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione?
4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione has a molecular weight of 424.84 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-nitro-2-(propylamino)-4H-benzo[g]chromene-5,10-dione is sourced from PubChem (CID 138374076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).