(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide

C11H11ClN6O — CID 172976589

IUPAC(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C11H11ClN6O/c1-6(19)16-8-3-2-7(12)4-9(8)17-18-10(5-13)11(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-10+
InChIKeyMODVAVWXJPGAFA-VCHYOVAHSA-N
MW278.70 g/mol
LogP1.53
Rot. Bonds4

About (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide

(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide (PubChem CID 172976589) has the molecular formula C11H11ClN6O and a molecular weight of 278.70 g/mol. Its IUPAC name is (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
PubChem CID172976589
Molecular FormulaC11H11ClN6O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)ccc1NC(C)=O
InChIInChI=1S/C11H11ClN6O/c1-6(19)16-8-3-2-7(12)4-9(8)17-18-10(5-13)11(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-10+
InChIKeyMODVAVWXJPGAFA-VCHYOVAHSA-N
XLogP1.53
TPSA127.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.53
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

(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1Z)-2-amino-N-[2-[[2-(dimethylamino)acetyl]amino]-5-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide (CID 172976589) is (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)ccc1NC(C)=O.
What is the InChIKey of (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide?
The InChIKey is MODVAVWXJPGAFA-VCHYOVAHSA-N. The full InChI is InChI=1S/C11H11ClN6O/c1-6(19)16-8-3-2-7(12)4-9(8)17-18-10(5-13)11(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-10+.
What are the key properties of (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide?
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide has a molecular weight of 278.70 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).