(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide

C12H14BrN5O — CID 172977487

IUPAC(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1OC(C)C
InChIInChI=1S/C12H14BrN5O/c1-7(2)19-11-5-8(13)3-4-9(11)17-18-10(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-10+
InChIKeyARTFSWLPPVPCLJ-VCHYOVAHSA-N
MW324.18 g/mol
LogP2.46
Rot. Bonds5

About (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977487) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172977487
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1OC(C)C
InChIInChI=1S/C12H14BrN5O/c1-7(2)19-11-5-8(13)3-4-9(11)17-18-10(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-10+
InChIKeyARTFSWLPPVPCLJ-VCHYOVAHSA-N
XLogP2.46
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172976835
(1Z)-2-amino-2-imino-N-(2-propan-2-yloxyanilino)ethanimidoyl cyanide
CID 172976119
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(1Z)-2-amino-N-[2-(difluoromethoxy)-4-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977721
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
CID 172978501
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
CID 172976125
(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979438
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide (CID 172977487) is (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1OC(C)C.
What is the InChIKey of (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is ARTFSWLPPVPCLJ-VCHYOVAHSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-7(2)19-11-5-8(13)3-4-9(11)17-18-10(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-10+.
What are the key properties of (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 324.18 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).