(3-bromophenyl) (Z)-N-methylbut-2-enimidate

C11H12BrNO — CID 143672328

IUPAC(3-bromophenyl) (Z)-N-methylbut-2-enimidate
SMILESC/C=C\C(=N/C)Oc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-5-11(13-2)14-10-7-4-6-9(12)8-10/h3-8H,1-2H3/b5-3-,13-11+
InChIKeyAORXUBJDFUSZRG-ZSLCUXISSA-N
MW254.13 g/mol
LogP3.43
Rot. Bonds2

About (3-bromophenyl) (Z)-N-methylbut-2-enimidate

(3-bromophenyl) (Z)-N-methylbut-2-enimidate (PubChem CID 143672328) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is (3-bromophenyl) (Z)-N-methylbut-2-enimidate.

Molecular Properties

Compound Name(3-bromophenyl) (Z)-N-methylbut-2-enimidate
PubChem CID143672328
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name(3-bromophenyl) (Z)-N-methylbut-2-enimidate
SMILESC/C=C\C(=N/C)Oc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO/c1-3-5-11(13-2)14-10-7-4-6-9(12)8-10/h3-8H,1-2H3/b5-3-,13-11+
InChIKeyAORXUBJDFUSZRG-ZSLCUXISSA-N
XLogP3.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl (Z)-N-ethenylbut-2-enimidate
CID 142437347
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
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(3-bromophenyl) formate
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phenyl 3-(3-bromophenyl)sulfanyl-N-phenylprop-2-enimidate
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propan-2-yl 2-(3-bromophenoxy)prop-2-enoate
CID 175389875
4-(3-bromophenoxy)-4-oxobutanoic acid
CID 82123982
CID 57202540
CID 57202540
(3-bromophenoxy)-methylphosphinic acid
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CID 143900364

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) (Z)-N-methylbut-2-enimidate?
The IUPAC name of (3-bromophenyl) (Z)-N-methylbut-2-enimidate (CID 143672328) is (3-bromophenyl) (Z)-N-methylbut-2-enimidate.
What is the SMILES notation for (3-bromophenyl) (Z)-N-methylbut-2-enimidate?
The canonical SMILES for (3-bromophenyl) (Z)-N-methylbut-2-enimidate is C/C=C\C(=N/C)Oc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl) (Z)-N-methylbut-2-enimidate?
The InChIKey is AORXUBJDFUSZRG-ZSLCUXISSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-3-5-11(13-2)14-10-7-4-6-9(12)8-10/h3-8H,1-2H3/b5-3-,13-11+.
What are the key properties of (3-bromophenyl) (Z)-N-methylbut-2-enimidate?
(3-bromophenyl) (Z)-N-methylbut-2-enimidate has a molecular weight of 254.13 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) (Z)-N-methylbut-2-enimidate is sourced from PubChem (CID 143672328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).