3-methyl-21,23-dihydro-1H-porphyrin-2-one

C21H16N4O — CID 152655159

IUPAC3-methyl-21,23-dihydro-1H-porphyrin-2-one
SMILESCC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(N2)C1=O)C=C3
InChIInChI=1S/C21H16N4O/c1-12-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25-19)21(12)26/h2-11,20,22,25H,1H3
InChIKeyZIJLZCSHSOAZFC-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.19
Rot. Bonds

About 3-methyl-21,23-dihydro-1H-porphyrin-2-one

3-methyl-21,23-dihydro-1H-porphyrin-2-one (PubChem CID 152655159) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-methyl-21,23-dihydro-1H-porphyrin-2-one.

Molecular Properties

Compound Name3-methyl-21,23-dihydro-1H-porphyrin-2-one
PubChem CID152655159
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name3-methyl-21,23-dihydro-1H-porphyrin-2-one
SMILESCC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(N2)C1=O)C=C3
InChIInChI=1S/C21H16N4O/c1-12-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25-19)21(12)26/h2-11,20,22,25H,1H3
InChIKeyZIJLZCSHSOAZFC-UHFFFAOYSA-N
XLogP1.19
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

21,22-dihydro-1H-porphyrin-2-one;titanium
CID 174981692
21,22-dihydro-1H-porphyrin-2-one;platinum
CID 173314359
21,22-dihydro-1H-porphyrin-2-thione;samarium;zinc
CID 174770463
(1R,4S)-1,2,3,4,21,23-hexahydroporphyrin
CID 91614379
1,2,21,23-tetrahydroporphyrin
CID 66788511
1,2,3,4,5,6,7,8,9,21,22,23-dodecahydroporphyrin
CID 66595308
(5Z,10Z,14Z,19Z)-1,2,21,23-tetrahydroporphyrin;hydrate
CID 141327229
5-chloro-1,2,3,4,21,23-hexahydroporphyrin
CID 67151943
6,7,8,9,22,24-hexahydroporphyrin-2-ol
CID 150231789
21-methyl-22,23-dihydroporphyrin-2-one
CID 174825894
1,3-dibromo-2-deuterio-21,23-dihydro-2H-porphyrin
CID 172746201
(23S)-29,30,31,32-tetrazaheptacyclo[20.6.1.13,10.112,15.117,20.04,9.023,28]dotriaconta-1(28),2,4,6,8,10(32),11,13,15,17(30),18,20,24,26-tetradecaene
CID 87268809

Frequently Asked Questions

What is the IUPAC name of 3-methyl-21,23-dihydro-1H-porphyrin-2-one?
The IUPAC name of 3-methyl-21,23-dihydro-1H-porphyrin-2-one (CID 152655159) is 3-methyl-21,23-dihydro-1H-porphyrin-2-one.
What is the SMILES notation for 3-methyl-21,23-dihydro-1H-porphyrin-2-one?
The canonical SMILES for 3-methyl-21,23-dihydro-1H-porphyrin-2-one is CC1=C2C=C3C=CC(=N3)C=c3ccc([nH]3)=CC3=NC(=CC(N2)C1=O)C=C3.
What is the InChIKey of 3-methyl-21,23-dihydro-1H-porphyrin-2-one?
The InChIKey is ZIJLZCSHSOAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-12-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25-19)21(12)26/h2-11,20,22,25H,1H3.
What are the key properties of 3-methyl-21,23-dihydro-1H-porphyrin-2-one?
3-methyl-21,23-dihydro-1H-porphyrin-2-one has a molecular weight of 340.39 g/mol, XLogP of 1.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-21,23-dihydro-1H-porphyrin-2-one is sourced from PubChem (CID 152655159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).