(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone

C21H12ClN3O5 — CID 34063994

IUPAC(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2cccc([N+](=O)[O-])c2)cc2ccccn12
InChIInChI=1S/C21H12ClN3O5/c22-18-8-7-14(11-19(18)25(29)30)21(26)20-17(12-15-5-1-2-9-23(15)20)13-4-3-6-16(10-13)24(27)28/h1-12H
InChIKeyQAZXFVIZKCTBBX-UHFFFAOYSA-N
MW421.80 g/mol
LogP5.31
Rot. Bonds5

About (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone

(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone (PubChem CID 34063994) has the molecular formula C21H12ClN3O5 and a molecular weight of 421.80 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
PubChem CID34063994
Molecular FormulaC21H12ClN3O5
Molecular Weight421.80 g/mol
Exact Mass421.05
IUPAC Name(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
SMILESO=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2cccc([N+](=O)[O-])c2)cc2ccccn12
InChIInChI=1S/C21H12ClN3O5/c22-18-8-7-14(11-19(18)25(29)30)21(26)20-17(12-15-5-1-2-9-23(15)20)13-4-3-6-16(10-13)24(27)28/h1-12H
InChIKeyQAZXFVIZKCTBBX-UHFFFAOYSA-N
XLogP5.31
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.80
LogP ≤ 55.31
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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Related Compounds

[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
CID 4969065
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914
4-chloro-3-nitro-N'-(3-nitrobenzoyl)benzohydrazide
CID 3381280
(2-methylindolizin-3-yl)-[3-nitro-4-[(2Z)-2-[1-(2,3,4-trichlorophenyl)ethylidene]hydrazinyl]phenyl]methanone
CID 6009505
[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone
CID 177475793
(3,4-dinitrophenyl)-(3-nitrophenyl)methanone
CID 3092902
(4-chloro-3-nitrophenyl)-(4-methylphenyl)methanone
CID 838862
[2,3-bis(4-nitrobenzoyl)indolizin-1-yl]-(4-nitrophenyl)methanone
CID 10030781
(2-phenylindolizin-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 2359773
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
(E)-1-(4-chloro-3-nitrophenyl)-3-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-en-1-one
CID 7516233

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone (CID 34063994) is (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone is O=C(c1ccc(Cl)c([N+](=O)[O-])c1)c1c(-c2cccc([N+](=O)[O-])c2)cc2ccccn12.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone?
The InChIKey is QAZXFVIZKCTBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O5/c22-18-8-7-14(11-19(18)25(29)30)21(26)20-17(12-15-5-1-2-9-23(15)20)13-4-3-6-16(10-13)24(27)28/h1-12H.
What are the key properties of (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone?
(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone has a molecular weight of 421.80 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone is sourced from PubChem (CID 34063994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).