methyl 3-(1-nitroethenyl)heptanoate

C10H17NO4 — CID 597932

IUPACmethyl 3-(1-nitroethenyl)heptanoate
SMILESC=C(C(CCCC)CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-5-6-9(7-10(12)15-3)8(2)11(13)14/h9H,2,4-7H2,1,3H3
InChIKeyCLMXKMTYRWTCQX-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.15
Rot. Bonds7

About methyl 3-(1-nitroethenyl)heptanoate

methyl 3-(1-nitroethenyl)heptanoate (PubChem CID 597932) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 3-(1-nitroethenyl)heptanoate.

Molecular Properties

Compound Namemethyl 3-(1-nitroethenyl)heptanoate
PubChem CID597932
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Namemethyl 3-(1-nitroethenyl)heptanoate
SMILESC=C(C(CCCC)CC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-5-6-9(7-10(12)15-3)8(2)11(13)14/h9H,2,4-7H2,1,3H3
InChIKeyCLMXKMTYRWTCQX-UHFFFAOYSA-N
XLogP2.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-nitroethenyl)heptanoate?
The IUPAC name of methyl 3-(1-nitroethenyl)heptanoate (CID 597932) is methyl 3-(1-nitroethenyl)heptanoate.
What is the SMILES notation for methyl 3-(1-nitroethenyl)heptanoate?
The canonical SMILES for methyl 3-(1-nitroethenyl)heptanoate is C=C(C(CCCC)CC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 3-(1-nitroethenyl)heptanoate?
The InChIKey is CLMXKMTYRWTCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-5-6-9(7-10(12)15-3)8(2)11(13)14/h9H,2,4-7H2,1,3H3.
What are the key properties of methyl 3-(1-nitroethenyl)heptanoate?
methyl 3-(1-nitroethenyl)heptanoate has a molecular weight of 215.25 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-nitroethenyl)heptanoate is sourced from PubChem (CID 597932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).