(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide

C13H16BrN3O — CID 175735130

IUPAC(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
SMILESCCOc1cc(Br)ccc1N/N=C(\C#N)C(C)C
InChIInChI=1S/C13H16BrN3O/c1-4-18-13-7-10(14)5-6-11(13)16-17-12(8-15)9(2)3/h5-7,9,16H,4H2,1-3H3/b17-12+
InChIKeyMJYUGVMXEPGJQD-SFQUDFHCSA-N
MW310.20 g/mol
LogP3.80
Rot. Bonds5

About (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide

(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide (PubChem CID 175735130) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
PubChem CID175735130
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide
SMILESCCOc1cc(Br)ccc1N/N=C(\C#N)C(C)C
InChIInChI=1S/C13H16BrN3O/c1-4-18-13-7-10(14)5-6-11(13)16-17-12(8-15)9(2)3/h5-7,9,16H,4H2,1-3H3/b17-12+
InChIKeyMJYUGVMXEPGJQD-SFQUDFHCSA-N
XLogP3.80
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-N-(4-bromo-2-ethoxy-6-fluoroanilino)-2-methylpropanimidoyl cyanide
CID 175735129
2-[(4-bromo-2-methoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341937
methyl 2-(4-bromo-2-ethoxyanilino)propanoate
CID 175074340
(4-bromo-2-ethoxyphenyl)thiourea
CID 169357041
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1Z)-2-amino-N-(4-bromo-2-propan-2-yloxyanilino)-2-iminoethanimidoyl cyanide
CID 172977487
2-[(2,5-diethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169341784
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
2-[(2-ethoxy-5-iodophenyl)hydrazinylidene]propanedinitrile
CID 169341191
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-ethoxy-4-methylaniline
CID 82964942
2-[(3-bromo-5-chloro-2-ethoxyphenyl)hydrazinylidene]propanedinitrile
CID 169338504
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide?
The IUPAC name of (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide (CID 175735130) is (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide.
What is the SMILES notation for (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide?
The canonical SMILES for (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide is CCOc1cc(Br)ccc1N/N=C(\C#N)C(C)C.
What is the InChIKey of (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide?
The InChIKey is MJYUGVMXEPGJQD-SFQUDFHCSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-18-13-7-10(14)5-6-11(13)16-17-12(8-15)9(2)3/h5-7,9,16H,4H2,1-3H3/b17-12+.
What are the key properties of (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide?
(1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide has a molecular weight of 310.20 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(4-bromo-2-ethoxyanilino)-2-methylpropanimidoyl cyanide is sourced from PubChem (CID 175735130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).