(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide

C10H9BrClN5O — CID 172977042

IUPAC(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(OC)c(Br)c1
InChIInChI=1S/C10H9BrClN5O/c1-18-9-6(11)2-5(3-7(9)12)16-17-8(4-13)10(14)15/h2-3,16H,1H3,(H3,14,15)/b17-8+
InChIKeyAHEZNQWBKVIEET-CAOOACKPSA-N
MW330.57 g/mol
LogP2.34
Rot. Bonds4

About (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977042) has the molecular formula C10H9BrClN5O and a molecular weight of 330.57 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172977042
Molecular FormulaC10H9BrClN5O
Molecular Weight330.57 g/mol
Exact Mass328.97
IUPAC Name(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(OC)c(Br)c1
InChIInChI=1S/C10H9BrClN5O/c1-18-9-6(11)2-5(3-7(9)12)16-17-8(4-13)10(14)15/h2-3,16H,1H3,(H3,14,15)/b17-8+
InChIKeyAHEZNQWBKVIEET-CAOOACKPSA-N
XLogP2.34
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.34
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-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(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-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-N-(4-chloro-2-cyano-5-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979926
(1Z)-2-amino-N-(2,6-dibromo-4-propan-2-ylanilino)-2-iminoethanimidoyl cyanide
CID 172931884
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
(1Z)-2-amino-N-(6-bromo-2,4-dichloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979841

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide (CID 172977042) is (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Cl)c(OC)c(Br)c1.
What is the InChIKey of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is AHEZNQWBKVIEET-CAOOACKPSA-N. The full InChI is InChI=1S/C10H9BrClN5O/c1-18-9-6(11)2-5(3-7(9)12)16-17-8(4-13)10(14)15/h2-3,16H,1H3,(H3,14,15)/b17-8+.
What are the key properties of (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 330.57 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).