5-bromo-21,23-dihydro-1H-porphyrin-2-one

C20H13BrN4O — CID 151507746

IUPAC5-bromo-21,23-dihydro-1H-porphyrin-2-one
SMILESO=C1C=C2NC1C=C1C=CC(=N1)C=c1ccc([nH]1)=CC1=NC(=C2Br)C=C1
InChIInChI=1S/C20H13BrN4O/c21-20-16-6-5-14(24-16)8-13-2-1-11(22-13)7-12-3-4-15(23-12)9-17-19(26)10-18(20)25-17/h1-10,17,22,25H
InChIKeyPRUFESOICGMPMZ-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.53
Rot. Bonds

About 5-bromo-21,23-dihydro-1H-porphyrin-2-one

5-bromo-21,23-dihydro-1H-porphyrin-2-one (PubChem CID 151507746) has the molecular formula C20H13BrN4O and a molecular weight of 405.26 g/mol. Its IUPAC name is 5-bromo-21,23-dihydro-1H-porphyrin-2-one.

Molecular Properties

Compound Name5-bromo-21,23-dihydro-1H-porphyrin-2-one
PubChem CID151507746
Molecular FormulaC20H13BrN4O
Molecular Weight405.26 g/mol
Exact Mass404.03
IUPAC Name5-bromo-21,23-dihydro-1H-porphyrin-2-one
SMILESO=C1C=C2NC1C=C1C=CC(=N1)C=c1ccc([nH]1)=CC1=NC(=C2Br)C=C1
InChIInChI=1S/C20H13BrN4O/c21-20-16-6-5-14(24-16)8-13-2-1-11(22-13)7-12-3-4-15(23-12)9-17-19(26)10-18(20)25-17/h1-10,17,22,25H
InChIKeyPRUFESOICGMPMZ-UHFFFAOYSA-N
XLogP1.53
TPSA69.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-21,23-dihydro-1H-porphyrin-2-one?
The IUPAC name of 5-bromo-21,23-dihydro-1H-porphyrin-2-one (CID 151507746) is 5-bromo-21,23-dihydro-1H-porphyrin-2-one.
What is the SMILES notation for 5-bromo-21,23-dihydro-1H-porphyrin-2-one?
The canonical SMILES for 5-bromo-21,23-dihydro-1H-porphyrin-2-one is O=C1C=C2NC1C=C1C=CC(=N1)C=c1ccc([nH]1)=CC1=NC(=C2Br)C=C1.
What is the InChIKey of 5-bromo-21,23-dihydro-1H-porphyrin-2-one?
The InChIKey is PRUFESOICGMPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O/c21-20-16-6-5-14(24-16)8-13-2-1-11(22-13)7-12-3-4-15(23-12)9-17-19(26)10-18(20)25-17/h1-10,17,22,25H.
What are the key properties of 5-bromo-21,23-dihydro-1H-porphyrin-2-one?
5-bromo-21,23-dihydro-1H-porphyrin-2-one has a molecular weight of 405.26 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-21,23-dihydro-1H-porphyrin-2-one is sourced from PubChem (CID 151507746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).