(3S,5R)-1-nitrohept-1-ene-3,5-diol

C7H13NO4 — CID 141417973

IUPAC(3S,5R)-1-nitrohept-1-ene-3,5-diol
SMILESCC[C@@H](O)C[C@H](O)C=C[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-2-6(9)5-7(10)3-4-8(11)12/h3-4,6-7,9-10H,2,5H2,1H3/t6-,7-/m1/s1
InChIKeyGAPSNQVMQSIJAL-RNFRBKRXSA-N
MW175.18 g/mol
LogP0.30
Rot. Bonds5

About (3S,5R)-1-nitrohept-1-ene-3,5-diol

(3S,5R)-1-nitrohept-1-ene-3,5-diol (PubChem CID 141417973) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (3S,5R)-1-nitrohept-1-ene-3,5-diol.

Molecular Properties

Compound Name(3S,5R)-1-nitrohept-1-ene-3,5-diol
PubChem CID141417973
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(3S,5R)-1-nitrohept-1-ene-3,5-diol
SMILESCC[C@@H](O)C[C@H](O)C=C[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-2-6(9)5-7(10)3-4-8(11)12/h3-4,6-7,9-10H,2,5H2,1H3/t6-,7-/m1/s1
InChIKeyGAPSNQVMQSIJAL-RNFRBKRXSA-N
XLogP0.30
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
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

propan-2-yl (3R,5S)-3,5-dihydroxy-7-nitrohept-6-enoate
CID 141450113
(3S,5S)-oct-6-ene-3,5-diol
CID 91195913
(3R,5R)-heptane-3,5-diol
CID 12641368
butane-1,2-diol;bis(nitric acid)
CID 86200178
propan-2-yl 5-hydroxy-7-nitro-3-oxohept-6-enoate
CID 174792591
(E)-4,4-diethoxy-1-nitrobut-1-ene
CID 56957420
1-nitropropan-1-ol;hydrobromide
CID 174552907
pentan-3-ol
CID 11428
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
non-2-ene-4,6-diol
CID 91115138
4,6-dihydroxyoctanoic acid
CID 137380619
N,2-dihydroxybutan-1-imine oxide
CID 22000526

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-nitrohept-1-ene-3,5-diol?
The IUPAC name of (3S,5R)-1-nitrohept-1-ene-3,5-diol (CID 141417973) is (3S,5R)-1-nitrohept-1-ene-3,5-diol.
What is the SMILES notation for (3S,5R)-1-nitrohept-1-ene-3,5-diol?
The canonical SMILES for (3S,5R)-1-nitrohept-1-ene-3,5-diol is CC[C@@H](O)C[C@H](O)C=C[N+](=O)[O-].
What is the InChIKey of (3S,5R)-1-nitrohept-1-ene-3,5-diol?
The InChIKey is GAPSNQVMQSIJAL-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H13NO4/c1-2-6(9)5-7(10)3-4-8(11)12/h3-4,6-7,9-10H,2,5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (3S,5R)-1-nitrohept-1-ene-3,5-diol?
(3S,5R)-1-nitrohept-1-ene-3,5-diol has a molecular weight of 175.18 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-nitrohept-1-ene-3,5-diol is sourced from PubChem (CID 141417973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).