2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

C18H11BrN2O6 — CID 21381785

IUPAC2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccc(OCC(=O)O)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11BrN2O6/c19-15-7-11(4-5-16(15)27-10-17(22)23)6-13(9-20)18(24)12-2-1-3-14(8-12)21(25)26/h1-8H,10H2,(H,22,23)/b13-6-
InChIKeyKFIQQBDKVZMZTI-MLPAPPSSSA-N
MW431.20 g/mol
LogP3.61
Rot. Bonds7

About 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 21381785) has the molecular formula C18H11BrN2O6 and a molecular weight of 431.20 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID21381785
Molecular FormulaC18H11BrN2O6
Molecular Weight431.20 g/mol
Exact Mass429.98
IUPAC Name2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccc(OCC(=O)O)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H11BrN2O6/c19-15-7-11(4-5-16(15)27-10-17(22)23)6-13(9-20)18(24)12-2-1-3-14(8-12)21(25)26/h1-8H,10H2,(H,22,23)/b13-6-
InChIKeyKFIQQBDKVZMZTI-MLPAPPSSSA-N
XLogP3.61
TPSA130.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4275240
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
3-[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 3716961
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
(E)-2-(3-nitrobenzoyl)-3-(3-phenylmethoxyphenyl)prop-2-enenitrile
CID 21381550
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
2-[2-bromo-4-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 5136904
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
3-[[4-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21381668
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 21381785) is 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is N#C/C(=C/c1ccc(OCC(=O)O)c(Br)c1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is KFIQQBDKVZMZTI-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H11BrN2O6/c19-15-7-11(4-5-16(15)27-10-17(22)23)6-13(9-20)18(24)12-2-1-3-14(8-12)21(25)26/h1-8H,10H2,(H,22,23)/b13-6-.
What are the key properties of 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 431.20 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 21381785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).