1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate

C13H17N3O10 — CID 141204995

IUPAC1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)c1ccc[nH]1
InChIInChI=1S/C13H17N3O10/c1-9(25-13(18)11-5-3-7-14-11)24-12(17)6-2-4-10(26-16(21)22)8-23-15(19)20/h3,5,7,9-10,14H,2,4,6,8H2,1H3/t9?,10-/m1/s1
InChIKeyOFIAPYRNRCBGLY-QVDQXJPCSA-N
MW375.29 g/mol
LogP1.02
Rot. Bonds12

About 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate

1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate (PubChem CID 141204995) has the molecular formula C13H17N3O10 and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
PubChem CID141204995
Molecular FormulaC13H17N3O10
Molecular Weight375.29 g/mol
Exact Mass375.09
IUPAC Name1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)c1ccc[nH]1
InChIInChI=1S/C13H17N3O10/c1-9(25-13(18)11-5-3-7-14-11)24-12(17)6-2-4-10(26-16(21)22)8-23-15(19)20/h3,5,7,9-10,14H,2,4,6,8H2,1H3/t9?,10-/m1/s1
InChIKeyOFIAPYRNRCBGLY-QVDQXJPCSA-N
XLogP1.02
TPSA173.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-[1-[[1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 53373324
furan-3-yl 5,6-dinitrooxyhexanoate
CID 142489486
2-amino-3-(7,8-dinitrooxyoctanoyloxy)butanoic acid
CID 160941839
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5R)-5,6-dinitrooxyhexanoate
CID 53340359
1-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]oxyethyl (5S)-5,6-dinitrooxyhexanoate
CID 53340470
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
[6-(2-carboxyphenoxy)-1-nitrooxy-6-oxohexan-2-yl]oxy-hydroxy-oxoazanium
CID 89361795
2-hydroxy-7,8-dinitrooxy-3-oxooctanoic acid
CID 91548180
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
2-(5,6-dinitrooxyhexanoylamino)acetic acid
CID 145162002
[(3R,3aR,6R,6aR)-3-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] pyridine-3-carboxylate
CID 137357611
zinc;[(5R)-1-chloro-5,6-dinitrooxyhexyl] propanoate;dichloride
CID 158644185

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate (CID 141204995) is 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate is CC(OC(=O)CCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])OC(=O)c1ccc[nH]1.
What is the InChIKey of 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate?
The InChIKey is OFIAPYRNRCBGLY-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H17N3O10/c1-9(25-13(18)11-5-3-7-14-11)24-12(17)6-2-4-10(26-16(21)22)8-23-15(19)20/h3,5,7,9-10,14H,2,4,6,8H2,1H3/t9?,10-/m1/s1.
What are the key properties of 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate?
1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate has a molecular weight of 375.29 g/mol, XLogP of 1.02, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5,6-dinitrooxyhexanoyl]oxyethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 141204995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).