cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde

C11H11NO4 — CID 54256806

IUPACcis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])c([C@@H]2C[C@H]2C=O)c1
InChIInChI=1S/C11H11NO4/c1-16-8-2-3-11(12(14)15)10(5-8)9-4-7(9)6-13/h2-3,5-7,9H,4H2,1H3/t7-,9+/m0/s1
InChIKeyRAQMGHYBZGCYAL-IONNQARKSA-N
MW221.21 g/mol
LogP1.91
Rot. Bonds4

About cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde

cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde (PubChem CID 54256806) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Namecis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde
PubChem CID54256806
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Namecis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde
SMILESCOc1ccc([N+](=O)[O-])c([C@@H]2C[C@H]2C=O)c1
InChIInChI=1S/C11H11NO4/c1-16-8-2-3-11(12(14)15)10(5-8)9-4-7(9)6-13/h2-3,5-7,9H,4H2,1H3/t7-,9+/m0/s1
InChIKeyRAQMGHYBZGCYAL-IONNQARKSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde?
The IUPAC name of cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde (CID 54256806) is cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde is COc1ccc([N+](=O)[O-])c([C@@H]2C[C@H]2C=O)c1.
What is the InChIKey of cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde?
The InChIKey is RAQMGHYBZGCYAL-IONNQARKSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-8-2-3-11(12(14)15)10(5-8)9-4-7(9)6-13/h2-3,5-7,9H,4H2,1H3/t7-,9+/m0/s1.
What are the key properties of cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde?
cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde has a molecular weight of 221.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(5-methoxy-2-nitrophenyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 54256806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).