ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate

C23H17N5O5 — CID 139230971

IUPACethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2cccc([N+](=O)[O-])c2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C23H17N5O5/c1-2-33-23(30)19-20(26-25-14-8-5-9-15(12-14)28(31)32)22(29)27-17-11-4-7-13-6-3-10-16(18(13)17)24-21(19)27/h3-12,24,29H,2H2,1H3/b26-25+
InChIKeyOTPHMUJBWCHICJ-OCEACIFDSA-N
MW443.42 g/mol
LogP5.78
Rot. Bonds5

About ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate

ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate (PubChem CID 139230971) has the molecular formula C23H17N5O5 and a molecular weight of 443.42 g/mol. Its IUPAC name is ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate
PubChem CID139230971
Molecular FormulaC23H17N5O5
Molecular Weight443.42 g/mol
Exact Mass443.12
IUPAC Nameethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate
SMILESCCOC(=O)c1c(/N=N/c2cccc([N+](=O)[O-])c2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C23H17N5O5/c1-2-33-23(30)19-20(26-25-14-8-5-9-15(12-14)28(31)32)22(29)27-17-11-4-7-13-6-3-10-16(18(13)17)24-21(19)27/h3-12,24,29H,2H2,1H3/b26-25+
InChIKeyOTPHMUJBWCHICJ-OCEACIFDSA-N
XLogP5.78
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.42
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
CID 139224431
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CID 3899807
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
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bis(3-nitrophenyl)diazene
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CID 102334118
ethyl 2,5-dimethyl-3-(3-nitrophenyl)imidazole-4-carboxylate
CID 102441700
5-bromo-3-[(3-nitrophenyl)diazenyl]-1H-indol-2-ol
CID 3902609
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
ethyl 2-methyl-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 67095557

Frequently Asked Questions

What is the IUPAC name of ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate?
The IUPAC name of ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate (CID 139230971) is ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate.
What is the SMILES notation for ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate?
The canonical SMILES for ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate is CCOC(=O)c1c(/N=N/c2cccc([N+](=O)[O-])c2)c(O)n2c1[nH]c1cccc3cccc2c31.
What is the InChIKey of ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate?
The InChIKey is OTPHMUJBWCHICJ-OCEACIFDSA-N. The full InChI is InChI=1S/C23H17N5O5/c1-2-33-23(30)19-20(26-25-14-8-5-9-15(12-14)28(31)32)22(29)27-17-11-4-7-13-6-3-10-16(18(13)17)24-21(19)27/h3-12,24,29H,2H2,1H3/b26-25+.
What are the key properties of ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate?
ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate has a molecular weight of 443.42 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate is sourced from PubChem (CID 139230971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).