[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate

C18H10ClN5O6 — CID 101220145

IUPAC[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])O[C@@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C18H10ClN5O6/c19-10-5-6-13(22-9-10)23-16(25)14-15(21-8-7-20-14)17(23)30-18(26)29-12-4-2-1-3-11(12)24(27)28/h1-9,17H/t17-/m1/s1
InChIKeySNZHMSMHOSCVTF-QGZVFWFLSA-N
MW427.76 g/mol
LogP3.31
Rot. Bonds4

About [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate

[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate (PubChem CID 101220145) has the molecular formula C18H10ClN5O6 and a molecular weight of 427.76 g/mol. Its IUPAC name is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate
PubChem CID101220145
Molecular FormulaC18H10ClN5O6
Molecular Weight427.76 g/mol
Exact Mass427.03
IUPAC Name[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate
SMILESO=C(Oc1ccccc1[N+](=O)[O-])O[C@@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C18H10ClN5O6/c19-10-5-6-13(22-9-10)23-16(25)14-15(21-8-7-20-14)17(23)30-18(26)29-12-4-2-1-3-11(12)24(27)28/h1-9,17H/t17-/m1/s1
InChIKeySNZHMSMHOSCVTF-QGZVFWFLSA-N
XLogP3.31
TPSA137.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6-(7-chloro-1,8-naphthyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] phenyl carbonate
CID 23343645
[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-(3-oxopiperazine-1-carbonyl)piperazine-1-carboxylate
CID 10413662
ethoxy (2-nitrophenyl) carbonate
CID 88781671
(2-nitrophenyl) 3-chlorobenzoate
CID 836200
(2-nitrophenyl) (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1013718
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
CID 59849929
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30822885
5-chloro-2-(2-nitrophenoxy)pyridine-4-carboxylic acid
CID 114916895
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(2-fluorophenyl) 2-(2-nitrophenoxy)acetate
CID 7900804
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6899811

Frequently Asked Questions

What is the IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate?
The IUPAC name of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate (CID 101220145) is [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate.
What is the SMILES notation for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate?
The canonical SMILES for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate is O=C(Oc1ccccc1[N+](=O)[O-])O[C@@H]1c2nccnc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate?
The InChIKey is SNZHMSMHOSCVTF-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H10ClN5O6/c19-10-5-6-13(22-9-10)23-16(25)14-15(21-8-7-20-14)17(23)30-18(26)29-12-4-2-1-3-11(12)24(27)28/h1-9,17H/t17-/m1/s1.
What are the key properties of [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate?
[(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate has a molecular weight of 427.76 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-6-(5-chloro-2-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] (2-nitrophenyl) carbonate is sourced from PubChem (CID 101220145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).