trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate

C11H12N2O4 — CID 170773175

IUPACtrans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1cncc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12N2O4/c1-6-9(4-12-5-10(6)13(15)16)7-3-8(7)11(14)17-2/h4-5,7-8H,3H2,1-2H3/t7-,8-/m0/s1
InChIKeyKXZQKLJDMKJSST-YUMQZZPRSA-N
MW236.23 g/mol
LogP1.57
Rot. Bonds3

About trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate (PubChem CID 170773175) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate
PubChem CID170773175
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Nametrans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1c1cncc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12N2O4/c1-6-9(4-12-5-10(6)13(15)16)7-3-8(7)11(14)17-2/h4-5,7-8H,3H2,1-2H3/t7-,8-/m0/s1
InChIKeyKXZQKLJDMKJSST-YUMQZZPRSA-N
XLogP1.57
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 135374496
4-methyl-5-nitropyridin-3-ol
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trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
methyl 2-(4-chlorosulfonylphenyl)cyclopropane-1-carboxylate
CID 87712134
methyl 2-pyridin-2-ylcyclopropane-1-carboxylate
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methyl 2-[4-(methylamino)phenyl]cyclopropane-1-carboxylate
CID 59369268
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
trans-methyl (1S,2S)-2-(5-chloropyridazin-3-yl)cyclopropane-1-carboxylate
CID 171758422
methyl 2-(5-fluoro-6-nitro-1,3-benzoxazol-2-yl)cyclohexane-1-carboxylate
CID 175231610
trans-methyl (1S,2S)-2-(1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxylate
CID 153459233

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate (CID 170773175) is trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1c1cncc([N+](=O)[O-])c1C.
What is the InChIKey of trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate?
The InChIKey is KXZQKLJDMKJSST-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-6-9(4-12-5-10(6)13(15)16)7-3-8(7)11(14)17-2/h4-5,7-8H,3H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate has a molecular weight of 236.23 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-(4-methyl-5-nitro-3-pyridinyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 170773175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).