4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile

C24H15N3O3 — CID 23369880

IUPAC4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15N3O3/c25-15-21-22(17-7-5-8-18(14-17)27(28)29)20-11-10-16-6-1-2-9-19(16)23(20)30-24(21)26-12-3-4-13-26/h1-14,22H
InChIKeyCXFRIAAQVHVQDJ-UHFFFAOYSA-N
MW393.40 g/mol
LogP5.47
Rot. Bonds3

About 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile

4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 23369880) has the molecular formula C24H15N3O3 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile
PubChem CID23369880
Molecular FormulaC24H15N3O3
Molecular Weight393.40 g/mol
Exact Mass393.11
IUPAC Name4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15N3O3/c25-15-21-22(17-7-5-8-18(14-17)27(28)29)20-11-10-16-6-1-2-9-19(16)23(20)30-24(21)26-12-3-4-13-26/h1-14,22H
InChIKeyCXFRIAAQVHVQDJ-UHFFFAOYSA-N
XLogP5.47
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile (CID 23369880) is 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(n2cccc2)Oc2c(ccc3ccccc23)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is CXFRIAAQVHVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O3/c25-15-21-22(17-7-5-8-18(14-17)27(28)29)20-11-10-16-6-1-2-9-19(16)23(20)30-24(21)26-12-3-4-13-26/h1-14,22H.
What are the key properties of 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile?
4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 393.40 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2-pyrrol-1-yl-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 23369880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).