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

C12H14BrN5 — CID 172976835

IUPAC(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(C)C
InChIInChI=1S/C12H14BrN5/c1-7(2)9-5-8(13)3-4-10(9)17-18-11(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-11+
InChIKeyPEWGMEPCHVKWEV-WOJGMQOQSA-N
MW308.18 g/mol
LogP2.80
Rot. Bonds4

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

(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976835) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976835
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(C)C
InChIInChI=1S/C12H14BrN5/c1-7(2)9-5-8(13)3-4-10(9)17-18-11(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-11+
InChIKeyPEWGMEPCHVKWEV-WOJGMQOQSA-N
XLogP2.80
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-2-amino-N-(4-bromo-2-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931849
(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
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1Z)-2-amino-N-[4-bromo-2-(4-fluorobenzoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979438
ethyl 3-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromophenyl]prop-2-enoate
CID 172976125
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
CID 172976417

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide (CID 172976835) is (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)cc1C(C)C.
What is the InChIKey of (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is PEWGMEPCHVKWEV-WOJGMQOQSA-N. The full InChI is InChI=1S/C12H14BrN5/c1-7(2)9-5-8(13)3-4-10(9)17-18-11(6-14)12(15)16/h3-5,7,17H,1-2H3,(H3,15,16)/b18-11+.
What are the key properties of (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 308.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-bromo-2-propan-2-ylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).