5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile

C9H8N6O4 — CID 170826744

IUPAC5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1ncc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O4/c10-2-6-7(15(18)19)1-5(3-12-6)9(17)8(16)4-13-14-11/h1,3,8-9,16-17H,4H2
InChIKeyRSHLIDLEHYQXKF-UHFFFAOYSA-N
MW264.20 g/mol
LogP0.57
Rot. Bonds5

About 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile

5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile (PubChem CID 170826744) has the molecular formula C9H8N6O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
PubChem CID170826744
Molecular FormulaC9H8N6O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile
SMILESN#Cc1ncc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O4/c10-2-6-7(15(18)19)1-5(3-12-6)9(17)8(16)4-13-14-11/h1,3,8-9,16-17H,4H2
InChIKeyRSHLIDLEHYQXKF-UHFFFAOYSA-N
XLogP0.57
TPSA169.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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

5-(3-azido-1,2-dihydroxypropyl)-3-nitro-1H-pyridin-2-one
CID 170826420
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
3-azido-1-(2-chloro-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170826393
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
methyl 5-(3-azido-1,2-dihydroxypropyl)-2-methyl-3-nitrobenzoate
CID 170827027
3-azido-1-(2-fluoropyrimidin-5-yl)propane-1,2-diol
CID 170825462
3-azido-1-(5-nitro-1,3-thiazol-2-yl)propane-1,2-diol
CID 170825704
3-azido-1-(3-fluoro-5-nitrophenyl)propane-1,2-diol
CID 170826462
3-azido-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)propane-1,2-diol
CID 170826180
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887356
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912

Frequently Asked Questions

What is the IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile?
The IUPAC name of 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile (CID 170826744) is 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile is N#Cc1ncc(C(O)C(O)CN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile?
The InChIKey is RSHLIDLEHYQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O4/c10-2-6-7(15(18)19)1-5(3-12-6)9(17)8(16)4-13-14-11/h1,3,8-9,16-17H,4H2.
What are the key properties of 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile?
5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile has a molecular weight of 264.20 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azido-1,2-dihydroxypropyl)-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 170826744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).