methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C18H14BrN3O3 — CID 108815785

IUPACmethyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O3/c1-25-18(24)15-4-2-3-5-16(15)21-11-12(10-20)17(23)22-14-8-6-13(19)7-9-14/h2-9,11,21H,1H3,(H,22,23)/b12-11-
InChIKeyBTSCSSBFWJPSLN-QXMHVHEDSA-N
MW400.23 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108815785) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108815785
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Namemethyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C18H14BrN3O3/c1-25-18(24)15-4-2-3-5-16(15)21-11-12(10-20)17(23)22-14-8-6-13(19)7-9-14/h2-9,11,21H,1H3,(H,22,23)/b12-11-
InChIKeyBTSCSSBFWJPSLN-QXMHVHEDSA-N
XLogP3.69
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
(Z)-N-(4-bromophenyl)-3-(2-chloroanilino)-2-cyanoprop-2-enamide
CID 108815712
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
(Z)-N-(4-bromophenyl)-3-(4-chloro-2,5-dimethoxyanilino)-2-cyanoprop-2-enamide
CID 108815962
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
(Z)-N-(4-bromophenyl)-2-cyano-3-(2,5-dimethoxyanilino)prop-2-enamide
CID 108815782
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
(Z)-3-(4-bromoanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108815785) is methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is BTSCSSBFWJPSLN-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-25-18(24)15-4-2-3-5-16(15)21-11-12(10-20)17(23)22-14-8-6-13(19)7-9-14/h2-9,11,21H,1H3,(H,22,23)/b12-11-.
What are the key properties of methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 400.23 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108815785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).