(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid

C13H12ClNO5 — CID 106438966

IUPAC(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
SMILESC/C(=C/Cl)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClNO5/c1-9(7-14)8-20-12-6-10(3-5-13(16)17)2-4-11(12)15(18)19/h2-7H,8H2,1H3,(H,16,17)/b5-3+,9-7-
InChIKeyGZMNUKIKLQEWQW-PKWCJPJFSA-N
MW297.69 g/mol
LogP3.21
Rot. Bonds6

About (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid

(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid (PubChem CID 106438966) has the molecular formula C13H12ClNO5 and a molecular weight of 297.69 g/mol. Its IUPAC name is (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
PubChem CID106438966
Molecular FormulaC13H12ClNO5
Molecular Weight297.69 g/mol
Exact Mass297.04
IUPAC Name(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid
SMILESC/C(=C/Cl)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClNO5/c1-9(7-14)8-20-12-6-10(3-5-13(16)17)2-4-11(12)15(18)19/h2-7H,8H2,1H3,(H,16,17)/b5-3+,9-7-
InChIKeyGZMNUKIKLQEWQW-PKWCJPJFSA-N
XLogP3.21
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 53.21
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-[3-(2-methylprop-2-enoxy)-4-nitrophenyl]prop-2-enoic acid
CID 62116112
3-[3-(2-methylidenebutoxy)-4-nitrophenyl]prop-2-enoic acid
CID 77110325
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
1-[3-[(E)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]-N-methylmethanamine
CID 114188720
3-[4-nitro-3-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76935874
(E)-3-(3-but-3-en-2-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 55067529
3-(3-methyl-4-nitrophenyl)prop-2-enoic acid
CID 71380720
(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
(E)-3-[4-(3-fluoropropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 81114819
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid (CID 106438966) is (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid is C/C(=C/Cl)COc1cc(/C=C/C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is GZMNUKIKLQEWQW-PKWCJPJFSA-N. The full InChI is InChI=1S/C13H12ClNO5/c1-9(7-14)8-20-12-6-10(3-5-13(16)17)2-4-11(12)15(18)19/h2-7H,8H2,1H3,(H,16,17)/b5-3+,9-7-.
What are the key properties of (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid?
(E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 297.69 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 106438966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).