ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate

C15H15NO6 — CID 102175549

IUPACethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate
SMILESC#CCOc1ccccc1/C=C(/C(O)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C15H15NO6/c1-3-9-22-13-8-6-5-7-11(13)10-12(16(19)20)14(17)15(18)21-4-2/h1,5-8,10,14,17H,4,9H2,2H3/b12-10-
InChIKeyDDQJBFWOBKPNRI-BENRWUELSA-N
MW305.29 g/mol
LogP1.24
Rot. Bonds7

About ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate

ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate (PubChem CID 102175549) has the molecular formula C15H15NO6 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate
PubChem CID102175549
Molecular FormulaC15H15NO6
Molecular Weight305.29 g/mol
Exact Mass305.09
IUPAC Nameethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate
SMILESC#CCOc1ccccc1/C=C(/C(O)C(=O)OCC)[N+](=O)[O-]
InChIInChI=1S/C15H15NO6/c1-3-9-22-13-8-6-5-7-11(13)10-12(16(19)20)14(17)15(18)21-4-2/h1,5-8,10,14,17H,4,9H2,2H3/b12-10-
InChIKeyDDQJBFWOBKPNRI-BENRWUELSA-N
XLogP1.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethane;methoxyethane;2-prop-2-ynoxybenzaldehyde
CID 145109455
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
ethyl 3-(2-prop-2-ynoxyanilino)but-2-enoate
CID 173455494
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
CID 76949363
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347758

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate (CID 102175549) is ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate is C#CCOc1ccccc1/C=C(/C(O)C(=O)OCC)[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate?
The InChIKey is DDQJBFWOBKPNRI-BENRWUELSA-N. The full InChI is InChI=1S/C15H15NO6/c1-3-9-22-13-8-6-5-7-11(13)10-12(16(19)20)14(17)15(18)21-4-2/h1,5-8,10,14,17H,4,9H2,2H3/b12-10-.
What are the key properties of ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate?
ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate has a molecular weight of 305.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-3-nitro-4-(2-prop-2-ynoxyphenyl)but-3-enoate is sourced from PubChem (CID 102175549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).