(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide

C12H12BrN3O — CID 58870307

IUPAC(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide
SMILESNC(N)=NC(=O)/C=C/C=C/c1ccccc1Br
InChIInChI=1S/C12H12BrN3O/c13-10-7-3-1-5-9(10)6-2-4-8-11(17)16-12(14)15/h1-8H,(H4,14,15,16,17)/b6-2+,8-4+
InChIKeyGUSUDQLCQAYCDU-JHMJBTLWSA-N
MW294.15 g/mol
LogP1.82
Rot. Bonds3

About (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide

(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide (PubChem CID 58870307) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide
PubChem CID58870307
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide
SMILESNC(N)=NC(=O)/C=C/C=C/c1ccccc1Br
InChIInChI=1S/C12H12BrN3O/c13-10-7-3-1-5-9(10)6-2-4-8-11(17)16-12(14)15/h1-8H,(H4,14,15,16,17)/b6-2+,8-4+
InChIKeyGUSUDQLCQAYCDU-JHMJBTLWSA-N
XLogP1.82
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
2-(2-bromophenyl)ethenol
CID 174465941
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
CID 174544050
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
3-(4-chlorophenyl)-N-(diaminomethylidene)prop-2-enamide
CID 69436446
N-(diaminomethylidene)-3-(2,6-dichlorophenyl)prop-2-enamide;N-(diaminomethylidene)-3-phenylprop-2-enamide
CID 174544055
N-hydroxy-5-(2-phenylphenyl)penta-2,4-dienamide
CID 173095645
(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 163922974

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide (CID 58870307) is (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide is NC(N)=NC(=O)/C=C/C=C/c1ccccc1Br.
What is the InChIKey of (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide?
The InChIKey is GUSUDQLCQAYCDU-JHMJBTLWSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-10-7-3-1-5-9(10)6-2-4-8-11(17)16-12(14)15/h1-8H,(H4,14,15,16,17)/b6-2+,8-4+.
What are the key properties of (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide?
(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide has a molecular weight of 294.15 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide is sourced from PubChem (CID 58870307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).