2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid

C15H11NO6S — CID 75533147

IUPAC2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO6S/c17-13(11-5-6-23-9-11)3-1-10-2-4-14(22-8-15(18)19)12(7-10)16(20)21/h1-7,9H,8H2,(H,18,19)/b3-1+
InChIKeyRRMMMKSKECXZFK-HNQUOIGGSA-N
MW333.32 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid

2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid (PubChem CID 75533147) has the molecular formula C15H11NO6S and a molecular weight of 333.32 g/mol. Its IUPAC name is 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid
PubChem CID75533147
Molecular FormulaC15H11NO6S
Molecular Weight333.32 g/mol
Exact Mass333.03
IUPAC Name2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C/C(=O)c2ccsc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO6S/c17-13(11-5-6-23-9-11)3-1-10-2-4-14(22-8-15(18)19)12(7-10)16(20)21/h1-7,9H,8H2,(H,18,19)/b3-1+
InChIKeyRRMMMKSKECXZFK-HNQUOIGGSA-N
XLogP3.02
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]-2-nitrophenoxy]acetic acid
CID 71877014
2-(4-formyl-2-nitrophenoxy)acetic acid
CID 4763784
2-[2-methoxy-4-[(E)-3-thiophen-3-ylprop-2-enoyl]phenoxy]acetic acid
CID 9448715
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
(Z)-3-(3-hydroxy-4-methoxyphenyl)-1-thiophen-3-ylprop-2-en-1-one
CID 97462584
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
(E)-3-[4-(2,2-difluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 54939622
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid (CID 75533147) is 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C/C(=O)c2ccsc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid?
The InChIKey is RRMMMKSKECXZFK-HNQUOIGGSA-N. The full InChI is InChI=1S/C15H11NO6S/c17-13(11-5-6-23-9-11)3-1-10-2-4-14(22-8-15(18)19)12(7-10)16(20)21/h1-7,9H,8H2,(H,18,19)/b3-1+.
What are the key properties of 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid?
2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid has a molecular weight of 333.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-[(E)-3-oxo-3-thiophen-3-ylprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 75533147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).