2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one

C32H19N3O4 — CID 10791781

IUPAC2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1-c1c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)nc-2oc2ccccc12
InChIInChI=1S/C32H19N3O4/c36-32-24-11-5-4-8-20(24)18-19-34(32)30-25-12-6-7-13-26(25)39-31-28(30)27(21-14-16-23(17-15-21)35(37)38)29(33-31)22-9-2-1-3-10-22/h1-19H
InChIKeyNONLDTPVMSCPOD-UHFFFAOYSA-N
MW509.52 g/mol
LogP7.48
Rot. Bonds4

About 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one

2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one (PubChem CID 10791781) has the molecular formula C32H19N3O4 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one
PubChem CID10791781
Molecular FormulaC32H19N3O4
Molecular Weight509.52 g/mol
Exact Mass509.14
IUPAC Name2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one
SMILESO=c1c2ccccc2ccn1-c1c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)nc-2oc2ccccc12
InChIInChI=1S/C32H19N3O4/c36-32-24-11-5-4-8-20(24)18-19-34(32)30-25-12-6-7-13-26(25)39-31-28(30)27(21-14-16-23(17-15-21)35(37)38)29(33-31)22-9-2-1-3-10-22/h1-19H
InChIKeyNONLDTPVMSCPOD-UHFFFAOYSA-N
XLogP7.48
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.52
LogP ≤ 57.48
H-Bond Donors ≤ 50
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 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one?
The IUPAC name of 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one (CID 10791781) is 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one?
The canonical SMILES for 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one is O=c1c2ccccc2ccn1-c1c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)nc-2oc2ccccc12.
What is the InChIKey of 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one?
The InChIKey is NONLDTPVMSCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3O4/c36-32-24-11-5-4-8-20(24)18-19-34(32)30-25-12-6-7-13-26(25)39-31-28(30)27(21-14-16-23(17-15-21)35(37)38)29(33-31)22-9-2-1-3-10-22/h1-19H.
What are the key properties of 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one?
2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one has a molecular weight of 509.52 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-2-phenylchromeno[2,3-b]pyrrol-4-yl]isoquinolin-1-one is sourced from PubChem (CID 10791781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).