3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid

C10H8N2O7 — CID 3835991

IUPAC3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C=CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c1-19-8-4-3-7(11(15)16)6(2-5-9(13)14)10(8)12(17)18/h2-5H,1H3,(H,13,14)
InChIKeyFHIDLXBMMTXNMM-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.61
Rot. Bonds5

About 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid

3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid (PubChem CID 3835991) has the molecular formula C10H8N2O7 and a molecular weight of 268.18 g/mol. Its IUPAC name is 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
PubChem CID3835991
Molecular FormulaC10H8N2O7
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C=CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c1-19-8-4-3-7(11(15)16)6(2-5-9(13)14)10(8)12(17)18/h2-5H,1H3,(H,13,14)
InChIKeyFHIDLXBMMTXNMM-UHFFFAOYSA-N
XLogP1.61
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.61
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

(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
CID 170872246
ethyl (E)-3-(3,6-dimethoxy-2-nitrophenyl)prop-2-enoate
CID 70587765
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
2-[(3-methoxy-2,6-dinitrophenyl)methylideneamino]guanidine
CID 85064349
2-hydroxy-3-methoxy-6-nitrobenzoic acid
CID 154429384
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
3-(3-methoxy-4-nitrooxyphenyl)prop-2-enoic acid
CID 123996888
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid (CID 3835991) is 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid is COc1ccc([N+](=O)[O-])c(C=CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid?
The InChIKey is FHIDLXBMMTXNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O7/c1-19-8-4-3-7(11(15)16)6(2-5-9(13)14)10(8)12(17)18/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid?
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid has a molecular weight of 268.18 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 3835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).