(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate

C12H7NO6-2 — CID 7053476

IUPAC(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(/C=C/C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO6/c14-11(15)5-2-8-1-3-9(4-6-12(16)17)10(7-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/p-2/b5-2+,6-4+
InChIKeyBKLINPKRZIJUBZ-YBSXJGAUSA-L
MW261.19 g/mol
LogP-0.88
Rot. Bonds5

About (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate

(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate (PubChem CID 7053476) has the molecular formula C12H7NO6-2 and a molecular weight of 261.19 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
PubChem CID7053476
Molecular FormulaC12H7NO6-2
Molecular Weight261.19 g/mol
Exact Mass261.03
IUPAC Name(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate
SMILESO=C([O-])/C=C/c1ccc(/C=C/C(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C12H9NO6/c14-11(15)5-2-8-1-3-9(4-6-12(16)17)10(7-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/p-2/b5-2+,6-4+
InChIKeyBKLINPKRZIJUBZ-YBSXJGAUSA-L
XLogP-0.88
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
(E)-3-(4-iodo-3-nitrophenyl)prop-2-enoic acid
CID 131540775
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
(1E,6E)-1-[4-(dimethylamino)-2-nitrophenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 67107688
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
(E)-3-[2-(hydroxymethyl)-3-nitrophenyl]prop-2-enoate
CID 21184693
(E)-3-(2-chloro-5-nitrophenyl)prop-2-enoate
CID 6921604
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate (CID 7053476) is (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate is O=C([O-])/C=C/c1ccc(/C=C/C(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate?
The InChIKey is BKLINPKRZIJUBZ-YBSXJGAUSA-L. The full InChI is InChI=1S/C12H9NO6/c14-11(15)5-2-8-1-3-9(4-6-12(16)17)10(7-8)13(18)19/h1-7H,(H,14,15)(H,16,17)/p-2/b5-2+,6-4+.
What are the key properties of (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate?
(E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate has a molecular weight of 261.19 g/mol, XLogP of -0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-carboxylatoethenyl]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 7053476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).