(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol

C8H13NO3 — CID 59062357

IUPAC(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol
SMILESCC(C)([C@@H]1C=C[C@H](O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-8(2,9(11)12)6-3-4-7(10)5-6/h3-4,6-7,10H,5H2,1-2H3/t6-,7+/m1/s1
InChIKeyROBIUDNFIZCTRM-RQJHMYQMSA-N
MW171.20 g/mol
LogP0.98
Rot. Bonds2

About (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol

(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol (PubChem CID 59062357) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol
PubChem CID59062357
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol
SMILESCC(C)([C@@H]1C=C[C@H](O)C1)[N+](=O)[O-]
InChIInChI=1S/C8H13NO3/c1-8(2,9(11)12)6-3-4-7(10)5-6/h3-4,6-7,10H,5H2,1-2H3/t6-,7+/m1/s1
InChIKeyROBIUDNFIZCTRM-RQJHMYQMSA-N
XLogP0.98
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol?
The IUPAC name of (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol (CID 59062357) is (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol.
What is the SMILES notation for (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol?
The canonical SMILES for (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol is CC(C)([C@@H]1C=C[C@H](O)C1)[N+](=O)[O-].
What is the InChIKey of (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol?
The InChIKey is ROBIUDNFIZCTRM-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2,9(11)12)6-3-4-7(10)5-6/h3-4,6-7,10H,5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol?
(1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol has a molecular weight of 171.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-(2-nitropropan-2-yl)cyclopent-2-en-1-ol is sourced from PubChem (CID 59062357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).