2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile

C12H10ClN5O7 — CID 10861625

IUPAC2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile
SMILESN#CC(C#N)c1c([N+](=O)[O-])nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl
InChIInChI=1S/C12H10ClN5O7/c13-7-6(4(1-14)2-15)10(18(23)24)16-17(11(7)22)12-9(21)8(20)5(3-19)25-12/h4-5,8-9,12,19-21H,3H2/t5-,8-,9-,12-/m1/s1
InChIKeyUQTDIZLTVKCXFR-JJNLEZRASA-N
MW371.69 g/mol
LogP-1.45
Rot. Bonds4

About 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile

2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile (PubChem CID 10861625) has the molecular formula C12H10ClN5O7 and a molecular weight of 371.69 g/mol. Its IUPAC name is 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile.

Molecular Properties

Compound Name2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile
PubChem CID10861625
Molecular FormulaC12H10ClN5O7
Molecular Weight371.69 g/mol
Exact Mass371.03
IUPAC Name2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile
SMILESN#CC(C#N)c1c([N+](=O)[O-])nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl
InChIInChI=1S/C12H10ClN5O7/c13-7-6(4(1-14)2-15)10(18(23)24)16-17(11(7)22)12-9(21)8(20)5(3-19)25-12/h4-5,8-9,12,19-21H,3H2/t5-,8-,9-,12-/m1/s1
InChIKeyUQTDIZLTVKCXFR-JJNLEZRASA-N
XLogP-1.45
TPSA195.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.69
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-nitropurin-9-yl)oxolane-3,4-diol
CID 11392325
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11481961
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
CID 23269148
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-3-nitropyridin-2-one
CID 54732135
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
5-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-3,4-dicarboxamide
CID 46875991
1-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxopyrimidin-4-yl]-3-(4-nitrophenyl)urea
CID 22503863
acetic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;nitric acid
CID 69287765

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile?
The IUPAC name of 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile (CID 10861625) is 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile.
What is the SMILES notation for 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile?
The canonical SMILES for 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile is N#CC(C#N)c1c([N+](=O)[O-])nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)c1Cl.
What is the InChIKey of 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile?
The InChIKey is UQTDIZLTVKCXFR-JJNLEZRASA-N. The full InChI is InChI=1S/C12H10ClN5O7/c13-7-6(4(1-14)2-15)10(18(23)24)16-17(11(7)22)12-9(21)8(20)5(3-19)25-12/h4-5,8-9,12,19-21H,3H2/t5-,8-,9-,12-/m1/s1.
What are the key properties of 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile?
2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile has a molecular weight of 371.69 g/mol, XLogP of -1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-oxopyridazin-4-yl]propanedinitrile is sourced from PubChem (CID 10861625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).