3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid

C12H13NO5 — CID 77005597

IUPAC3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(6-11(14)15)7-18-10-5-3-4-9(2)12(10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyKCSVNFPLFSPCKZ-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.31
Rot. Bonds5

About 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid

3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid (PubChem CID 77005597) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
PubChem CID77005597
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
SMILESCC(=CC(=O)O)COc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(6-11(14)15)7-18-10-5-3-4-9(2)12(10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyKCSVNFPLFSPCKZ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918
2-[(3-methyl-2-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103066976
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
4-(2-methoxy-5-nitrophenoxy)-3-methylbut-2-enoic acid
CID 77005459
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid (CID 77005597) is 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid is CC(=CC(=O)O)COc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid?
The InChIKey is KCSVNFPLFSPCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(6-11(14)15)7-18-10-5-3-4-9(2)12(10)13(16)17/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid?
3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid is sourced from PubChem (CID 77005597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).