ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate

C13H13BrN4O2 — CID 10593014

IUPACethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N=C/N)Nc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-2-20-13(19)11(7-15)12(17-8-16)18-10-5-3-9(14)4-6-10/h3-6,8,18H,2H2,1H3,(H2,16,17)/b12-11+
InChIKeyGXGRGKMMXBYTDH-VAWYXSNFSA-N
MW337.18 g/mol
LogP2.15
Rot. Bonds5

About ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate

ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate (PubChem CID 10593014) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
PubChem CID10593014
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Nameethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N=C/N)Nc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN4O2/c1-2-20-13(19)11(7-15)12(17-8-16)18-10-5-3-9(14)4-6-10/h3-6,8,18H,2H2,1H3,(H2,16,17)/b12-11+
InChIKeyGXGRGKMMXBYTDH-VAWYXSNFSA-N
XLogP2.15
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromoanilino)-2-cyano-3-methylsulfanylprop-2-enoate
CID 5075569
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate
CID 154064066
ethyl (E)-3-(4-bromoanilino)-2-cyano-3-[[(1S)-1-phenylethyl]amino]prop-2-enoate
CID 11524463
ethyl (Z)-3-(4-acetamidophenyl)-3-amino-2-cyanoprop-2-enoate
CID 170190473
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 2-cyano-3-(4-methylanilino)-3-sulfanylprop-2-enoate
CID 4078500
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
ethyl (2Z,4E)-4-benzamido-5-(4-bromophenyl)-2-cyano-3-hydroxypenta-2,4-dienoate
CID 54679380
ethyl N-[(4-bromophenyl)carbamoylamino]carbamate
CID 2954633

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate (CID 10593014) is ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(\N=C/N)Nc1ccc(Br)cc1.
What is the InChIKey of ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate?
The InChIKey is GXGRGKMMXBYTDH-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-2-20-13(19)11(7-15)12(17-8-16)18-10-5-3-9(14)4-6-10/h3-6,8,18H,2H2,1H3,(H2,16,17)/b12-11+.
What are the key properties of ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate?
ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate has a molecular weight of 337.18 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(Z)-aminomethylideneamino]-3-(4-bromoanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 10593014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).