methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate

C12H14N2O4 — CID 67308359

IUPACmethyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
SMILESCOC(=O)C(CC1CC1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)10(6-8-2-3-8)11-5-4-9(7-13-11)14(16)17/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyGUFFFNDRSVXXLI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate

methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate (PubChem CID 67308359) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
PubChem CID67308359
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate
SMILESCOC(=O)C(CC1CC1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C12H14N2O4/c1-18-12(15)10(6-8-2-3-8)11-5-4-9(7-13-11)14(16)17/h4-5,7-8,10H,2-3,6H2,1H3
InChIKeyGUFFFNDRSVXXLI-UHFFFAOYSA-N
XLogP2.05
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.05
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

4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
(1R)-2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271925
2-methoxy-1-(5-nitro-2-pyridinyl)ethanamine
CID 55271501
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
3-(5-nitro-2-pyridinyl)butan-2-amine
CID 63198306
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
3,4-dihydroxy-4-(5-nitro-2-pyridinyl)butanamide
CID 171899165
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2-(5-nitro-2-pyridinyl)pentan-3-amine
CID 63550334
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate?
The IUPAC name of methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate (CID 67308359) is methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate?
The canonical SMILES for methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate is COC(=O)C(CC1CC1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate?
The InChIKey is GUFFFNDRSVXXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(15)10(6-8-2-3-8)11-5-4-9(7-13-11)14(16)17/h4-5,7-8,10H,2-3,6H2,1H3.
What are the key properties of methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate?
methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate has a molecular weight of 250.25 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-2-(5-nitro-2-pyridinyl)propanoate is sourced from PubChem (CID 67308359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).