2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid

C14H11Cl3N2O4 — CID 88811954

IUPAC2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
SMILESCC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-6(2)23-14(22)7(4-18)5-19-9-3-8(15)11(16)10(12(9)17)13(20)21/h3,5-6,19H,1-2H3,(H,20,21)
InChIKeyVQOFBIBWAFDRHR-UHFFFAOYSA-N
MW377.61 g/mol
LogP4.12
Rot. Bonds5

About 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid

2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid (PubChem CID 88811954) has the molecular formula C14H11Cl3N2O4 and a molecular weight of 377.61 g/mol. Its IUPAC name is 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid.

Molecular Properties

Compound Name2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
PubChem CID88811954
Molecular FormulaC14H11Cl3N2O4
Molecular Weight377.61 g/mol
Exact Mass375.98
IUPAC Name2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid
SMILESCC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl3N2O4/c1-6(2)23-14(22)7(4-18)5-19-9-3-8(15)11(16)10(12(9)17)13(20)21/h3,5-6,19H,1-2H3,(H,20,21)
InChIKeyVQOFBIBWAFDRHR-UHFFFAOYSA-N
XLogP4.12
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.61
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoate
CID 88813798
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375
propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
CID 70627822
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
propyl 2,6-dichloro-3-[(2-cyano-3-methoxy-3-oxoprop-1-enyl)amino]benzoate
CID 70627506
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236
ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propan-2-ylprop-2-enamide
CID 108829487
methyl (Z)-2-cyano-3-(2-propan-2-yloxyanilino)prop-2-enoate
CID 23013473

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid?
The IUPAC name of 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid (CID 88811954) is 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid.
What is the SMILES notation for 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid?
The canonical SMILES for 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid is CC(C)OC(=O)C(C#N)=CNc1cc(Cl)c(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid?
The InChIKey is VQOFBIBWAFDRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2O4/c1-6(2)23-14(22)7(4-18)5-19-9-3-8(15)11(16)10(12(9)17)13(20)21/h3,5-6,19H,1-2H3,(H,20,21).
What are the key properties of 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid?
2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid has a molecular weight of 377.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-5-[(2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl)amino]benzoic acid is sourced from PubChem (CID 88811954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).