sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate

C15H14Cl2NNaO5 — CID 86742222

IUPACsodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate
SMILESCC/C(=C\c1ccc(OC2(C(=O)[O-])CCC2)c(Cl)c1Cl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C15H15Cl2NO5.Na/c1-2-10(18(21)22)8-9-4-5-11(13(17)12(9)16)23-15(14(19)20)6-3-7-15;/h4-5,8H,2-3,6-7H2,1H3,(H,19,20);/q;+1/p-1/b10-8+;
InChIKeyLERCORYTMPBGGI-VRTOBVRTSA-M
MW382.18 g/mol
LogP0.08
Rot. Bonds6

About sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate

sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate (PubChem CID 86742222) has the molecular formula C15H14Cl2NNaO5 and a molecular weight of 382.18 g/mol. Its IUPAC name is sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namesodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate
PubChem CID86742222
Molecular FormulaC15H14Cl2NNaO5
Molecular Weight382.18 g/mol
Exact Mass381.01
IUPAC Namesodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate
SMILESCC/C(=C\c1ccc(OC2(C(=O)[O-])CCC2)c(Cl)c1Cl)[N+](=O)[O-].[Na+]
InChIInChI=1S/C15H15Cl2NO5.Na/c1-2-10(18(21)22)8-9-4-5-11(13(17)12(9)16)23-15(14(19)20)6-3-7-15;/h4-5,8H,2-3,6-7H2,1H3,(H,19,20);/q;+1/p-1/b10-8+;
InChIKeyLERCORYTMPBGGI-VRTOBVRTSA-M
XLogP0.08
TPSA92.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.18
LogP ≤ 50.08
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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Frequently Asked Questions

What is the IUPAC name of sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate?
The IUPAC name of sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate (CID 86742222) is sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate?
The canonical SMILES for sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate is CC/C(=C\c1ccc(OC2(C(=O)[O-])CCC2)c(Cl)c1Cl)[N+](=O)[O-].[Na+].
What is the InChIKey of sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate?
The InChIKey is LERCORYTMPBGGI-VRTOBVRTSA-M. The full InChI is InChI=1S/C15H15Cl2NO5.Na/c1-2-10(18(21)22)8-9-4-5-11(13(17)12(9)16)23-15(14(19)20)6-3-7-15;/h4-5,8H,2-3,6-7H2,1H3,(H,19,20);/q;+1/p-1/b10-8+;.
What are the key properties of sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate?
sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate has a molecular weight of 382.18 g/mol, XLogP of 0.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2,3-dichloro-4-[(E)-2-nitrobut-1-enyl]phenoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 86742222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).