3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid

C14H15NO5 — CID 77110325

IUPAC3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
SMILESC=C(CC)COc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO5/c1-3-10(2)9-20-13-8-11(5-7-14(16)17)4-6-12(13)15(18)19/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyYSYGFONDLJSQHV-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.04
Rot. Bonds7

About 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid

3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid (PubChem CID 77110325) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
PubChem CID77110325
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
SMILESC=C(CC)COc1cc(C=CC(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15NO5/c1-3-10(2)9-20-13-8-11(5-7-14(16)17)4-6-12(13)15(18)19/h4-8H,2-3,9H2,1H3,(H,16,17)
InChIKeyYSYGFONDLJSQHV-UHFFFAOYSA-N
XLogP3.04
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(E)-3-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
CID 106438966
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
2-methyl-N-[[3-(2-methylidenebutoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 66045430
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
3-[5-chloro-2-(2-methylidenebutoxy)phenyl]prop-2-enoic acid
CID 77110847

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid (CID 77110325) is 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid is C=C(CC)COc1cc(C=CC(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is YSYGFONDLJSQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-10(2)9-20-13-8-11(5-7-14(16)17)4-6-12(13)15(18)19/h4-8H,2-3,9H2,1H3,(H,16,17).
What are the key properties of 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid?
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 77110325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).