(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide

C10H10ClN5 — CID 172931907

IUPAC(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H10ClN5/c1-6-2-3-7(4-8(6)11)15-16-9(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)/b16-9+
InChIKeyKRKBPWABTKTFPC-CXUHLZMHSA-N
MW235.68 g/mol
LogP1.88
Rot. Bonds3

About (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172931907) has the molecular formula C10H10ClN5 and a molecular weight of 235.68 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172931907
Molecular FormulaC10H10ClN5
Molecular Weight235.68 g/mol
Exact Mass235.06
IUPAC Name(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C10H10ClN5/c1-6-2-3-7(4-8(6)11)15-16-9(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)/b16-9+
InChIKeyKRKBPWABTKTFPC-CXUHLZMHSA-N
XLogP1.88
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.68
LogP ≤ 51.88
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-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
(1Z)-2-amino-N-[3-chloro-4-(diethylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976932
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
CID 172977325
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-N-[3-chloro-4-(2-methylpropanoylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172977201
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-2-imino-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)anilino]ethanimidoyl cyanide
CID 172977627
(1Z)-2-amino-N-[(2-hydroxy-2,3-dihydro-1H-inden-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979749
(1Z)-2-amino-N-[4-(butanoylamino)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172977506

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide (CID 172931907) is (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is KRKBPWABTKTFPC-CXUHLZMHSA-N. The full InChI is InChI=1S/C10H10ClN5/c1-6-2-3-7(4-8(6)11)15-16-9(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)/b16-9+.
What are the key properties of (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 235.68 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).