(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide

C12H12BrN5O — CID 172978501

IUPAC(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1C(=O)CC
InChIInChI=1S/C12H12BrN5O/c1-2-11(19)8-4-3-7(13)5-9(8)17-18-10(6-14)12(15)16/h3-5,17H,2H2,1H3,(H3,15,16)/b18-10+
InChIKeyDBQSHFZCCNTHEP-VCHYOVAHSA-N
MW322.17 g/mol
LogP2.27
Rot. Bonds5

About (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172978501) has the molecular formula C12H12BrN5O and a molecular weight of 322.17 g/mol. Its IUPAC name is (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172978501
Molecular FormulaC12H12BrN5O
Molecular Weight322.17 g/mol
Exact Mass321.02
IUPAC Name(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1C(=O)CC
InChIInChI=1S/C12H12BrN5O/c1-2-11(19)8-4-3-7(13)5-9(8)17-18-10(6-14)12(15)16/h3-5,17H,2H2,1H3,(H3,15,16)/b18-10+
InChIKeyDBQSHFZCCNTHEP-VCHYOVAHSA-N
XLogP2.27
TPSA115.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.27
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-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715
(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-(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-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
(1Z)-2-amino-N-(2-bromo-5-ethylsulfonylanilino)-2-iminoethanimidoyl cyanide
CID 172932086
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-(2-bromo-4-butylanilino)-2-iminoethanimidoyl cyanide
CID 172976417
(1Z)-2-amino-N-[(7-butanoyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-iminoethanimidoyl cyanide
CID 172978007
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide (CID 172978501) is (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Br)ccc1C(=O)CC.
What is the InChIKey of (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is DBQSHFZCCNTHEP-VCHYOVAHSA-N. The full InChI is InChI=1S/C12H12BrN5O/c1-2-11(19)8-4-3-7(13)5-9(8)17-18-10(6-14)12(15)16/h3-5,17H,2H2,1H3,(H3,15,16)/b18-10+.
What are the key properties of (1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 322.17 g/mol, XLogP of 2.27, 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-(5-bromo-2-propanoylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).