1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one

C12H14N2O4 — CID 150721115

IUPAC1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1nc(OCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8(15)6-10-11(14(16)17)4-5-12(13-10)18-7-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyJPWKQLLESPLZDI-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.91
Rot. Bonds6

About 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one

1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one (PubChem CID 150721115) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one
PubChem CID150721115
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one
SMILESCC(=O)Cc1nc(OCC2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-8(15)6-10-11(14(16)17)4-5-12(13-10)18-7-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeyJPWKQLLESPLZDI-UHFFFAOYSA-N
XLogP1.91
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.91
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

methyl 2-(6-methoxy-3-nitro-2-pyridinyl)acetate
CID 12036409
1-(6-methoxy-3-nitro-2-pyridinyl)pentan-2-one
CID 115323440
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291
2-[3-(cyclopropylmethoxy)-4-nitrophenyl]butanoic acid
CID 66940640
1-cyclopropyl-2-(6-methoxy-3-nitro-2-pyridinyl)ethanol
CID 115323510
6-(2-cyclopropylethoxy)-3-nitropyridin-2-amine
CID 106207381
(2S)-2-[(6-methoxy-5-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 68826905
methyl 5-nitro-6-(oxan-4-ylmethoxy)pyridine-2-carboxylate
CID 114403273
[6-(cyclopentylmethoxy)-5-nitro-2-pyridinyl]hydrazine
CID 80923785
1-[3-(cyclopropylmethoxy)-4-nitrophenyl]-N-methylmethanamine
CID 62116913
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
4-(cyclopropylmethoxy)-2-nitrophenol
CID 170626751

Frequently Asked Questions

What is the IUPAC name of 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one (CID 150721115) is 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one is CC(=O)Cc1nc(OCC2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one?
The InChIKey is JPWKQLLESPLZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8(15)6-10-11(14(16)17)4-5-12(13-10)18-7-9-2-3-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one?
1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one has a molecular weight of 250.25 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(cyclopropylmethoxy)-3-nitro-2-pyridinyl]propan-2-one is sourced from PubChem (CID 150721115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).