(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide

C11H11ClN6O — CID 172976257

IUPAC(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)NC)ccc1Cl
InChIInChI=1S/C11H11ClN6O/c1-16-11(19)6-2-3-7(12)8(4-6)17-18-9(5-13)10(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-9+
InChIKeyFGXWFTPYJXKLPW-GIJQJNRQSA-N
MW278.70 g/mol
LogP0.93
Rot. Bonds4

About (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976257) has the molecular formula C11H11ClN6O and a molecular weight of 278.70 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976257
Molecular FormulaC11H11ClN6O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)NC)ccc1Cl
InChIInChI=1S/C11H11ClN6O/c1-16-11(19)6-2-3-7(12)8(4-6)17-18-9(5-13)10(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-9+
InChIKeyFGXWFTPYJXKLPW-GIJQJNRQSA-N
XLogP0.93
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 ≤ 50.93
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)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
CID 172979156
(1Z)-N-(2-acetamido-5-chloroanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172976589
(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
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
methyl 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-methylbenzoate
CID 172931597
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1Z)-2-amino-N-(2-chloro-5-morpholin-4-ylanilino)-2-iminoethanimidoyl cyanide
CID 172980104
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
tert-butyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-fluorobenzoate
CID 172979189
methyl 3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(propan-2-ylamino)benzoate
CID 172976444

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide (CID 172976257) is (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(=O)NC)ccc1Cl.
What is the InChIKey of (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FGXWFTPYJXKLPW-GIJQJNRQSA-N. The full InChI is InChI=1S/C11H11ClN6O/c1-16-11(19)6-2-3-7(12)8(4-6)17-18-9(5-13)10(14)15/h2-4,17H,1H3,(H3,14,15)(H,16,19)/b18-9+.
What are the key properties of (1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 278.70 g/mol, XLogP of 0.93, 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-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).