(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol

C7H9NO4 — CID 44604534

IUPAC(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
SMILESC[C@H]([C@H](O)c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-5,7,9H,1H3/t5-,7+/m1/s1
InChIKeyVAJZYHHMLZZNTL-VDTYLAMSSA-N
MW171.15 g/mol
LogP0.98
Rot. Bonds3

About (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol

(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol (PubChem CID 44604534) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
PubChem CID44604534
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol
SMILESC[C@H]([C@H](O)c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C7H9NO4/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-5,7,9H,1H3/t5-,7+/m1/s1
InChIKeyVAJZYHHMLZZNTL-VDTYLAMSSA-N
XLogP0.98
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
2-[(2R)-1-nitropropan-2-yl]furan
CID 11159438
(1R,2R)-1-(furan-2-yl)-2-methylpropane-1,3-diol
CID 11957999
1-(furan-2-yl)-2-methylbutane-1,3-diol
CID 72990739
4-(furan-2-yl)-4-hydroxy-3-methylbutan-2-one
CID 14223499
1-(furan-2-yl)-2-methyl-2-nitropropan-1-ol
CID 12946482
1,3-bis(furan-2-yl)propane-1,2,3-triol
CID 70525722
3-(dimethylamino)-1-(furan-2-yl)-2-methylpropan-1-ol
CID 175069867
1-(furan-2-yl)-3-methyl-2-phenylpentan-1-ol
CID 115797403
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-nitrophenyl)ethanol
CID 115345080
(1S,3S)-1-(furan-2-yl)butane-1,3-diol
CID 46177371
bis[furan-2-yl(nitro)methoxy]-oxoazanium
CID 87204286

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol?
The IUPAC name of (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol (CID 44604534) is (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol.
What is the SMILES notation for (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol?
The canonical SMILES for (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol is C[C@H]([C@H](O)c1ccco1)[N+](=O)[O-].
What is the InChIKey of (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol?
The InChIKey is VAJZYHHMLZZNTL-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(8(10)11)7(9)6-3-2-4-12-6/h2-5,7,9H,1H3/t5-,7+/m1/s1.
What are the key properties of (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol?
(1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol has a molecular weight of 171.15 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(furan-2-yl)-2-nitropropan-1-ol is sourced from PubChem (CID 44604534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).