21-methyl-22,23-dihydroporphyrin-2-one

C21H16N4O — CID 174825894

IUPAC21-methyl-22,23-dihydroporphyrin-2-one
SMILESCN1C2=CC(=O)/C1=C/C1=N/C(=C\c3ccc([nH]3)/C=c3/cc/c([nH]3)=C/2)C=C1
InChIInChI=1S/C21H16N4O/c1-25-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25)21(26)12-19/h2-12,22-23H,1H3/b15-8-,16-9-,17-10-,20-11-
InChIKeyNKHOECRDLPWEMQ-TUNVJQRFSA-N
MW340.39 g/mol
LogP1.60
Rot. Bonds

About 21-methyl-22,23-dihydroporphyrin-2-one

21-methyl-22,23-dihydroporphyrin-2-one (PubChem CID 174825894) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 21-methyl-22,23-dihydroporphyrin-2-one.

Molecular Properties

Compound Name21-methyl-22,23-dihydroporphyrin-2-one
PubChem CID174825894
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name21-methyl-22,23-dihydroporphyrin-2-one
SMILESCN1C2=CC(=O)/C1=C/C1=N/C(=C\c3ccc([nH]3)/C=c3/cc/c([nH]3)=C/2)C=C1
InChIInChI=1S/C21H16N4O/c1-25-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25)21(26)12-19/h2-12,22-23H,1H3/b15-8-,16-9-,17-10-,20-11-
InChIKeyNKHOECRDLPWEMQ-TUNVJQRFSA-N
XLogP1.60
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-22,23-dihydroporphyrin-2-one?
The IUPAC name of 21-methyl-22,23-dihydroporphyrin-2-one (CID 174825894) is 21-methyl-22,23-dihydroporphyrin-2-one.
What is the SMILES notation for 21-methyl-22,23-dihydroporphyrin-2-one?
The canonical SMILES for 21-methyl-22,23-dihydroporphyrin-2-one is CN1C2=CC(=O)/C1=C/C1=N/C(=C\c3ccc([nH]3)/C=c3/cc/c([nH]3)=C/2)C=C1.
What is the InChIKey of 21-methyl-22,23-dihydroporphyrin-2-one?
The InChIKey is NKHOECRDLPWEMQ-TUNVJQRFSA-N. The full InChI is InChI=1S/C21H16N4O/c1-25-19-10-17-6-4-15(23-17)8-13-2-3-14(22-13)9-16-5-7-18(24-16)11-20(25)21(26)12-19/h2-12,22-23H,1H3/b15-8-,16-9-,17-10-,20-11-.
What are the key properties of 21-methyl-22,23-dihydroporphyrin-2-one?
21-methyl-22,23-dihydroporphyrin-2-one has a molecular weight of 340.39 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-22,23-dihydroporphyrin-2-one is sourced from PubChem (CID 174825894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).