(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid

C10H8BrNO5 — CID 171007757

IUPAC(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO5/c1-17-9-4-6(2-3-10(13)14)7(11)5-8(9)12(15)16/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyUFBFDDCAZZONPJ-NSCUHMNNSA-N
MW302.08 g/mol
LogP2.46
Rot. Bonds4

About (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid

(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid (PubChem CID 171007757) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
PubChem CID171007757
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO5/c1-17-9-4-6(2-3-10(13)14)7(11)5-8(9)12(15)16/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyUFBFDDCAZZONPJ-NSCUHMNNSA-N
XLogP2.46
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 52.46
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-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
2-bromo-4-methoxy-5-nitrobenzoyl chloride
CID 171007108
pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
CID 173277671
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
2-[(Z)-2-carboxyethenyl]-5-hydroxy-4-methoxyphenolate
CID 90657637
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
(E)-3-(2-chloro-3,4-dimethoxy-6-nitrophenyl)prop-2-enoic acid
CID 170872246

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid (CID 171007757) is (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is UFBFDDCAZZONPJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8BrNO5/c1-17-9-4-6(2-3-10(13)14)7(11)5-8(9)12(15)16/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 302.08 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 171007757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).