4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid

C12H13NO5 — CID 76987974

IUPAC4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC=CC(=O)O
InChIInChI=1S/C12H13NO5/c1-8-7-11(18-5-3-4-12(14)15)9(2)6-10(8)13(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyKFAUDKQZVPKDKN-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.23
Rot. Bonds5

About 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid

4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid (PubChem CID 76987974) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
PubChem CID76987974
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCC=CC(=O)O
InChIInChI=1S/C12H13NO5/c1-8-7-11(18-5-3-4-12(14)15)9(2)6-10(8)13(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)
InChIKeyKFAUDKQZVPKDKN-UHFFFAOYSA-N
XLogP2.23
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.23
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

4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77100700
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63640875
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid?
The IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid (CID 76987974) is 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid.
What is the SMILES notation for 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid?
The canonical SMILES for 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid is Cc1cc([N+](=O)[O-])c(C)cc1OCC=CC(=O)O.
What is the InChIKey of 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid?
The InChIKey is KFAUDKQZVPKDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8-7-11(18-5-3-4-12(14)15)9(2)6-10(8)13(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15).
What are the key properties of 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid?
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid is sourced from PubChem (CID 76987974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).