trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate

C5H7NO4 — CID 39870404

IUPACtrans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-10-5(7)3-2-4(3)6(8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1
InChIKeyIUWIUHGJPLTNRP-QWWZWVQMSA-N
MW145.11 g/mol
LogP-0.18
Rot. Bonds2

About trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate (PubChem CID 39870404) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
PubChem CID39870404
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Nametrans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-10-5(7)3-2-4(3)6(8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1
InChIKeyIUWIUHGJPLTNRP-QWWZWVQMSA-N
XLogP-0.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
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

tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
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methyl 4-[(2-nitrocyclopropanecarbonyl)oxymethyl]benzoate
CID 55728790
methyl 5-nitrocyclopent-2-ene-1-carboxylate
CID 121272624
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
methyl 2,3-difluorocyclobutane-1-carboxylate
CID 175603308
methyl (3aS,4R,6S,7S,7aR)-7a-methyl-4-nitro-2-oxo-7-phenyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-6-carboxylate
CID 102173192
methyl (1S,2R,3S)-3-methoxy-2-nitro-5-oxocyclohexane-1-carboxylate
CID 11356689
methyl 2-hydroxy-5-nitrocyclotetradecane-1-carboxylate
CID 10903157
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate (CID 39870404) is trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-].
What is the InChIKey of trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate?
The InChIKey is IUWIUHGJPLTNRP-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H7NO4/c1-10-5(7)3-2-4(3)6(8)9/h3-4H,2H2,1H3/t3-,4-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate has a molecular weight of 145.11 g/mol, XLogP of -0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 39870404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).