(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide

C10H9BrN6O — CID 172976256

IUPAC(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)c(C(N)=O)c1
InChIInChI=1S/C10H9BrN6O/c11-7-2-1-5(3-6(7)10(15)18)16-17-8(4-12)9(13)14/h1-3,16H,(H3,13,14)(H2,15,18)/b17-8+
InChIKeyWNRLUNVPCABOOO-CAOOACKPSA-N
MW309.13 g/mol
LogP0.78
Rot. Bonds4

About (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172976256) has the molecular formula C10H9BrN6O and a molecular weight of 309.13 g/mol. Its IUPAC name is (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172976256
Molecular FormulaC10H9BrN6O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)c(C(N)=O)c1
InChIInChI=1S/C10H9BrN6O/c11-7-2-1-5(3-6(7)10(15)18)16-17-8(4-12)9(13)14/h1-3,16H,(H3,13,14)(H2,15,18)/b17-8+
InChIKeyWNRLUNVPCABOOO-CAOOACKPSA-N
XLogP0.78
TPSA141.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 50.78
H-Bond Donors ≤ 54
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

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931575
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-bromobenzoic acid
CID 172931896
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(4-chlorophenyl)sulfanylbenzoic acid
CID 172977548
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide (CID 172976256) is (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Br)c(C(N)=O)c1.
What is the InChIKey of (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is WNRLUNVPCABOOO-CAOOACKPSA-N. The full InChI is InChI=1S/C10H9BrN6O/c11-7-2-1-5(3-6(7)10(15)18)16-17-8(4-12)9(13)14/h1-3,16H,(H3,13,14)(H2,15,18)/b17-8+.
What are the key properties of (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 309.13 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).