2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine

C17H17Br2N5 — CID 158138690

IUPAC2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
SMILES[H]/N=C(C(\Br)=C/C)/c1cccnc1.[H]/N=C/C(Br)=C(N)c1cccnc1
InChIInChI=1S/C9H9BrN2.C8H8BrN3/c1-2-8(10)9(11)7-4-3-5-12-6-7;9-7(4-10)8(11)6-2-1-3-12-5-6/h2-6,11H,1H3;1-5,10H,11H2/b8-2+,11-9-;8-7?,10-4+
InChIKeyAELLKLYEGBDGME-ZWUMOQLZSA-N
MW451.17 g/mol
LogP4.50
Rot. Bonds4

About 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine

2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine (PubChem CID 158138690) has the molecular formula C17H17Br2N5 and a molecular weight of 451.17 g/mol. Its IUPAC name is 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine.

Molecular Properties

Compound Name2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
PubChem CID158138690
Molecular FormulaC17H17Br2N5
Molecular Weight451.17 g/mol
Exact Mass448.99
IUPAC Name2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
SMILES[H]/N=C(C(\Br)=C/C)/c1cccnc1.[H]/N=C/C(Br)=C(N)c1cccnc1
InChIInChI=1S/C9H9BrN2.C8H8BrN3/c1-2-8(10)9(11)7-4-3-5-12-6-7;9-7(4-10)8(11)6-2-1-3-12-5-6/h2-6,11H,1H3;1-5,10H,11H2/b8-2+,11-9-;8-7?,10-4+
InChIKeyAELLKLYEGBDGME-ZWUMOQLZSA-N
XLogP4.50
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.17
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine
CID 118504147
2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine
CID 157466200
(Z)-2,3-dimethyl-1-pyridin-3-ylpent-2-ene-1,4-diimine;ethane
CID 176694483
butyl 2-imino-2-pyridin-3-ylacetate
CID 139939287
2-oxo-2-pyridin-3-ylethanimidamide;hydrochloride
CID 141168429
2-bromo-3-imino-1-pyridin-4-ylprop-1-en-1-amine;4-(4-bromo-1-methylpyrazol-3-yl)pyridine
CID 159448935
3-[(Z)-but-2-en-2-yl]pyridine
CID 101055092
methane;pyridine-3-carboxamide
CID 19390506
CID 175154223
CID 175154223
benzene;pyridine-3-carboxamide
CID 66766032
(3-chloro-1,1,1-trifluoro-4-imino-4-pyridin-3-ylbut-2-en-2-yl)-methylazanium
CID 163612261
azane;platinum(4+);pyridine-3-carboxamide;dichloride
CID 71548674

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The IUPAC name of 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine (CID 158138690) is 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine.
What is the SMILES notation for 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The canonical SMILES for 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine is [H]/N=C(C(\Br)=C/C)/c1cccnc1.[H]/N=C/C(Br)=C(N)c1cccnc1.
What is the InChIKey of 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
The InChIKey is AELLKLYEGBDGME-ZWUMOQLZSA-N. The full InChI is InChI=1S/C9H9BrN2.C8H8BrN3/c1-2-8(10)9(11)7-4-3-5-12-6-7;9-7(4-10)8(11)6-2-1-3-12-5-6/h2-6,11H,1H3;1-5,10H,11H2/b8-2+,11-9-;8-7?,10-4+.
What are the key properties of 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine?
2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine has a molecular weight of 451.17 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-imino-1-pyridin-3-ylprop-1-en-1-amine;(E)-2-bromo-1-pyridin-3-ylbut-2-en-1-imine is sourced from PubChem (CID 158138690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).