(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid

C11H9F2NO5 — CID 171027758

IUPAC(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)F)c([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C11H9F2NO5/c1-6-4-9(19-11(12)13)8(14(17)18)5-7(6)2-3-10(15)16/h2-5,11H,1H3,(H,15,16)/b3-2+
InChIKeyNNHVRWOPAHGKSL-NSCUHMNNSA-N
MW273.19 g/mol
LogP2.60
Rot. Bonds5

About (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid

(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid (PubChem CID 171027758) has the molecular formula C11H9F2NO5 and a molecular weight of 273.19 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
PubChem CID171027758
Molecular FormulaC11H9F2NO5
Molecular Weight273.19 g/mol
Exact Mass273.04
IUPAC Name(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)F)c([N+](=O)[O-])cc1/C=C/C(=O)O
InChIInChI=1S/C11H9F2NO5/c1-6-4-9(19-11(12)13)8(14(17)18)5-7(6)2-3-10(15)16/h2-5,11H,1H3,(H,15,16)/b3-2+
InChIKeyNNHVRWOPAHGKSL-NSCUHMNNSA-N
XLogP2.60
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[4-(2-methoxyphenyl)sulfanyl-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 10958898
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
(E)-3-[5-cyano-3-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015241

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid (CID 171027758) is (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid is Cc1cc(OC(F)F)c([N+](=O)[O-])cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is NNHVRWOPAHGKSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9F2NO5/c1-6-4-9(19-11(12)13)8(14(17)18)5-7(6)2-3-10(15)16/h2-5,11H,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 273.19 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 171027758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).