methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate

C11H9NO6 — CID 169479660

IUPACmethyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO6/c1-18-10(14)3-2-7-4-8(6-13)11(15)9(5-7)12(16)17/h2-6,15H,1H3
InChIKeySMARMUWKTCXBBW-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.30
Rot. Bonds4

About methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate

methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate (PubChem CID 169479660) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
PubChem CID169479660
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Namemethyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9NO6/c1-18-10(14)3-2-7-4-8(6-13)11(15)9(5-7)12(16)17/h2-6,15H,1H3
InChIKeySMARMUWKTCXBBW-UHFFFAOYSA-N
XLogP1.30
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
methyl 3-(3-fluoro-5-formyl-4-hydroxyphenyl)prop-2-enoate
CID 169479167
4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enamide
CID 170798796
tert-butyl N-[4-(3-formyl-4-hydroxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170491352
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl (E)-3-[4-(methoxymethoxy)-3-nitrophenyl]prop-2-enoate
CID 19801836
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate (CID 169479660) is methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate is COC(=O)C=Cc1cc(C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate?
The InChIKey is SMARMUWKTCXBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-18-10(14)3-2-7-4-8(6-13)11(15)9(5-7)12(16)17/h2-6,15H,1H3.
What are the key properties of methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate?
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate has a molecular weight of 251.19 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169479660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).