ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate

C14H14BrN5O2 — CID 172976125

IUPACethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C=CC(=O)OCC
InChIInChI=1S/C14H14BrN5O2/c1-2-22-13(21)6-3-9-7-10(15)4-5-11(9)19-20-12(8-16)14(17)18/h3-7,19H,2H2,1H3,(H3,17,18)/b6-3?,20-12+
InChIKeyFAVDKWNECMFUCQ-BZBRBHDGSA-N
MW364.20 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate

ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate (PubChem CID 172976125) has the molecular formula C14H14BrN5O2 and a molecular weight of 364.20 g/mol. Its IUPAC name is ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
PubChem CID172976125
Molecular FormulaC14H14BrN5O2
Molecular Weight364.20 g/mol
Exact Mass363.03
IUPAC Nameethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C=CC(=O)OCC
InChIInChI=1S/C14H14BrN5O2/c1-2-22-13(21)6-3-9-7-10(15)4-5-11(9)19-20-12(8-16)14(17)18/h3-7,19H,2H2,1H3,(H3,17,18)/b6-3?,20-12+
InChIKeyFAVDKWNECMFUCQ-BZBRBHDGSA-N
XLogP2.25
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979438
ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate
CID 169342706
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
CID 172976417
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate (CID 172976125) is ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate?
The InChIKey is FAVDKWNECMFUCQ-BZBRBHDGSA-N. The full InChI is InChI=1S/C14H14BrN5O2/c1-2-22-13(21)6-3-9-7-10(15)4-5-11(9)19-20-12(8-16)14(17)18/h3-7,19H,2H2,1H3,(H3,17,18)/b6-3?,20-12+.
What are the key properties of ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate?
ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate has a molecular weight of 364.20 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate is sourced from PubChem (CID 172976125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).