methyl 4-nitro-5-pyren-1-ylpentanoate

C22H19NO4 — CID 10546516

IUPACmethyl 4-nitro-5-pyren-1-ylpentanoate
SMILESCOC(=O)CCC(Cc1ccc2ccc3cccc4ccc1c2c34)[N+](=O)[O-]
InChIInChI=1S/C22H19NO4/c1-27-20(24)12-10-18(23(25)26)13-17-8-7-16-6-5-14-3-2-4-15-9-11-19(17)22(16)21(14)15/h2-9,11,18H,10,12-13H2,1H3
InChIKeyFSQGTHQGMNBSQC-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-nitro-5-pyren-1-ylpentanoate

methyl 4-nitro-5-pyren-1-ylpentanoate (PubChem CID 10546516) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 4-nitro-5-pyren-1-ylpentanoate.

Molecular Properties

Compound Namemethyl 4-nitro-5-pyren-1-ylpentanoate
PubChem CID10546516
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-nitro-5-pyren-1-ylpentanoate
SMILESCOC(=O)CCC(Cc1ccc2ccc3cccc4ccc1c2c34)[N+](=O)[O-]
InChIInChI=1S/C22H19NO4/c1-27-20(24)12-10-18(23(25)26)13-17-8-7-16-6-5-14-3-2-4-15-9-11-19(17)22(16)21(14)15/h2-9,11,18H,10,12-13H2,1H3
InChIKeyFSQGTHQGMNBSQC-UHFFFAOYSA-N
XLogP4.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
CID 71527672
(4S)-4-fluoro-3-naphthalen-2-yl-4-[(1S)-2-nitro-1-phenylethyl]-1,2-oxazol-5-one
CID 71527804
(1-Methoxycarbonyl-3-nitro-2-phenyl-propyl)-triphenyl-phosphonium
CID 494137
Methyl 4-nitro-3-phenyl-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 282558
dimethyl 2-[(1R)-1-naphthalen-1-yl-2-nitroethyl]propanedioate
CID 101393185
methyl (2R,3S)-2-amino-3-naphthalen-1-yl-4-nitrobutanoate
CID 101550536
diethyl 2-[(1R)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101582823
methyl (2S,3S)-2-(benzhydrylideneamino)-3-naphthalen-2-yl-4-nitrobutanoate
CID 102488146
Methyl 9,10-dihydro-11-nitro-9,10-ethanoanthracen-12-ylcarboxylate
CID 129769969
Methyl 4-nitro-3-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentanoate
CID 134923964
(3S,4R,5S)-3-naphthalen-1-yl-4-nitro-5-[(E)-2-phenylethenyl]cyclohexan-1-one
CID 134955329
Methyl 3-naphthalen-1-yl-4-nitro-2-(triphenyl-lambda5-phosphanylidene)butanoate
CID 134985130

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-5-pyren-1-ylpentanoate?
The IUPAC name of methyl 4-nitro-5-pyren-1-ylpentanoate (CID 10546516) is methyl 4-nitro-5-pyren-1-ylpentanoate.
What is the SMILES notation for methyl 4-nitro-5-pyren-1-ylpentanoate?
The canonical SMILES for methyl 4-nitro-5-pyren-1-ylpentanoate is COC(=O)CCC(Cc1ccc2ccc3cccc4ccc1c2c34)[N+](=O)[O-].
What is the InChIKey of methyl 4-nitro-5-pyren-1-ylpentanoate?
The InChIKey is FSQGTHQGMNBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-27-20(24)12-10-18(23(25)26)13-17-8-7-16-6-5-14-3-2-4-15-9-11-19(17)22(16)21(14)15/h2-9,11,18H,10,12-13H2,1H3.
What are the key properties of methyl 4-nitro-5-pyren-1-ylpentanoate?
methyl 4-nitro-5-pyren-1-ylpentanoate has a molecular weight of 361.40 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-5-pyren-1-ylpentanoate is sourced from PubChem (CID 10546516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).