ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate

C10H11NO4 — CID 125471979

IUPACethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
SMILESC#CCC(CC#C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h1-2H,6-8H2,3H3
InChIKeyDCBVSTMKAHWILV-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.61
Rot. Bonds5

About ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate

ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate (PubChem CID 125471979) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate.

Molecular Properties

Compound Nameethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
PubChem CID125471979
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Nameethyl 2-nitro-2-prop-2-ynylpent-4-ynoate
SMILESC#CCC(CC#C)(C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C10H11NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h1-2H,6-8H2,3H3
InChIKeyDCBVSTMKAHWILV-UHFFFAOYSA-N
XLogP0.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-dinitro-2-nitrosoacetate
CID 23279719
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-(2-chloroprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 11807846
diethyl 2-ethyl-2-(2-nitropropan-2-yl)propanedioate
CID 13172866
ethyl 2-(difluoroamino)-2,2-dinitroacetate
CID 15312971
tetraethyl dodeca-1,11-diyne-5,5,6,6-tetracarboxylate
CID 10972404
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
ethyl 2-chloro-3-hydroxy-2-nitropropanoate
CID 12808021
ethyl (2S)-2-methyl-2-triethylsilyloxypent-4-ynoate
CID 125493476
ethyl 2-fluoro-2-propylhex-5-ynoate
CID 175404100

Frequently Asked Questions

What is the IUPAC name of ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate?
The IUPAC name of ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate (CID 125471979) is ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate.
What is the SMILES notation for ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate?
The canonical SMILES for ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate is C#CCC(CC#C)(C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate?
The InChIKey is DCBVSTMKAHWILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-4-7-10(8-5-2,11(13)14)9(12)15-6-3/h1-2H,6-8H2,3H3.
What are the key properties of ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate?
ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate has a molecular weight of 209.20 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-nitro-2-prop-2-ynylpent-4-ynoate is sourced from PubChem (CID 125471979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).